Training Set - TNT and EM

Full training set data ReaxFF force field for CHON energetic materials
CHARGE
#Keyw Weight Atom (a5,1x,f6.2,1x,i4)
#HONO
hono 0.05 1 -0.35
hono 0.05 2 0.30
hono 0.05 3 0.31
hono 0.05 4 -0.26
#Ureum
Ureum 0.05 1 -0.62
Ureum 0.05 2 0.65
Ureum 0.05 4 0.27
Ureum 0.05 6 -0.50
#Alanine
Alanine 0.05 1 -0.64
Alanine 0.05 2 -0.05
Alanine 0.05 3 0.61
Alanine 0.05 4 -0.49
Alanine 0.05 5 0.26
Alanine 0.05 7 -0.31
Alanine 0.05 8 0.14
Alanine 0.05 9 -0.47
Alanine 0.05 10 0.34
Alanine 0.05 11 0.12
#H2O
h2o_min 0.05 1 -0.61
h2o_min 0.05 2 0.30
h2o_min 0.05 3 0.30
#H3O radical
OH3 0.25 1 -0.26
OH3 0.25 2 0.09
OH3 0.25 3 0.09
OH3 0.25 3 0.09
#NH4 radical
NH4 0.25 1 -0.24
NH4 0.25 2 0.06
NH4 0.25 3 0.06
NH4 0.25 4 0.06
NH4 0.25 5 0.06
#NH3
nh3_min 0.05 1 -0.72
nh3_min 0.05 2 0.24
nh3_min 0.05 3 0.24
nh3_min 0.05 4 0.24
#peroxide
h2o2_min 0.05 1 -0.34
h2o2_min 0.05 3 0.34
#RDX
rdx 0.05 1 0.05
rdx 0.05 2 -0.32
rdx 0.05 7 0.66
rdx 0.05 10 -0.39
rdx 0.05 16 0.19
#Im-OH complex
zwitter1 0.05 1 -0.49400
zwitter1 0.05 2 0.28339
zwitter1 0.05 3 -0.52137
zwitter1 0.05 4 0.25188
zwitter1 0.05 5 0.03283
zwitter1 0.05 6 0.27222
zwitter1 0.05 7 0.12461
zwitter1 0.05 8 -0.24363
zwitter1 0.05 9 0.11209
zwitter1 0.05 10 -0.19177
zwitter1 0.05 11 0.07779
zwitter1 0.05 12 0.09216
zwitter1 0.05 13 0.11226
zwitter1 0.05 14 0.10120
zwitter1 0.05 15 0.08263
zwitter1 0.05 16 0.08653
zwitter1 0.05 17 -0.56580
zwitter1 0.05 18 0.32779
zwitter1 0.05 19 0.05918
#H-Im-O complex
zwitter6 0.05 1 -0.49092
zwitter6 0.05 2 0.33567
zwitter6 0.05 3 -0.47492
zwitter6 0.05 4 0.29723
zwitter6 0.05 5 0.03025
zwitter6 0.05 6 0.29496
zwitter6 0.05 7 0.17560
zwitter6 0.05 8 -0.24209
zwitter6 0.05 9 0.14157
zwitter6 0.05 10 -0.18752
zwitter6 0.05 11 0.16175
zwitter6 0.05 12 0.09480
zwitter6 0.05 13 0.12680
zwitter6 0.05 14 0.08007
zwitter6 0.05 15 0.06510
zwitter6 0.05 16 0.01616
zwitter6 0.05 17 -0.70186
zwitter6 0.05 18 0.30029
zwitter6 0.05 19 -0.02294
ENDCHARGE
CELL PARAMETER
RDX_exp 0.10 a 13.1800
PETN_exp 0.02 a 9.3800
#PETN_II_opt 0.02 a 13.72213
Graphite 0.40 a 15.18
Graphite 0.40 b 8.76
Graphite 0.40 c 20.02
Diamond 0.40 a 7.112
ENDCELL PARAMETERS
FREQUENCIES
#Keyw WeightF WeigtM jaguar file
ENDFREQUENCIES
HEATFO
Keyw Weight Lit# (a5,1x,f6.2,f10.4)
hcn_min 2.5 31.43
h2cnh_min 200.0 62.00
h3cnh2_min 2.5 -1.90
co_min 2.0 -29.00
h2co_min 2.0 -27.00
h3coh_min 2.0 -46.80
nn_min 4.0 1.30
hnnh_min 200.0 62.00
h2nnh2_min 2.0 27.20
hno_min 2.0 26.80
h2noh_min 200.0 62.00
o2_min 4.0 0.00
h2o2_min 2.0 -32.58
h2o_min 2.0 -57.40
nh3_min 2.0 -9.10
co2_min 25.0 -96.70
H2 2.00 0.00
C1 10.00 173.00
H1 10.00 52.00
O1 10.00 60.00
N1 10.00 120.00
S1 10.00 70.00
Si1 10.00 128.00
X1 1.00 0.00
ENDHEATFO
GEOMETRY
#Keyw Weight At1 At2 At3 At4 #Lit (a5,1x,f6.2,1x,4i4,f10.4)
nh3_min 0.002 1 2 1.01776
hcn_min 0.02 1 2 1.157
hcn_min 0.20 2 3 1.069
h2cnh_min 0.01 1 2 1.270
h2cnh_min 0.20 2 4 1.026
h2cnh_min 2.00 1 2 4 110.4
h2cnh_min 2.00 2 1 3 118.8
h3cnh2_min 0.01 1 2 1.464
h3cnh2_min 0.01 2 3 1.017
h3cnh2_min 2.00 1 2 3 109.8
h3cnh2_min 2.00 2 1 7 109.2
co_min 0.02 1 2 1.138
h2co_min 0.02 1 2 1.207
h2co_min 2.00 2 1 3 122.4
h3coh_min 0.01 1 2 1.418
h3coh_min 0.01 2 4 0.965
h3coh_min 2.00 2 1 3 112.8
h3coh_min 2.00 1 2 4 107.7
nn_min 0.02 1 2 1.105
hnnh_min 0.01 1 2 1.246
hnnh_min 0.20 1 3 1.040
hnnh_min 2.50 2 1 3 106.0
h2nnh2_min 0.01 1 2 1.489
h2nnh2_min 0.20 1 3 1.022
h2nnh2_min 10.00 2 1 3 103.3
h2nnh2_min 10.00 3 1 5 102.2
hno_min 0.02 1 2 1.207
hno_min 0.20 2 3 1.007
hno_min 5.00 1 2 3 112.2
h2noh_min 0.01 1 2 1.448
h2noh_min 0.20 1 3 1.022
h2noh_min 0.01 2 4 0.967
h2noh_min 3.00 2 1 3 103.4
h2noh_min 3.00 2 1 3 104.9
h2noh_min 3.00 1 2 4 101.7
o2_min 0.02 1 2 1.210
h2o2_min 0.02 1 2 1.460
HOCH2NH2 0.01 1 2 1.42
HOCH2NH2 0.01 2 3 1.44
HOCH2NH2 2.00 1 2 3 107.0
HONHCH3 0.02 1 2 1.45
HONHCH3 0.02 2 3 1.46
HONHCH3 2.00 1 2 3 107.10
H3CONH2 0.02 1 2 1.43
H3CONH2 0.02 2 3 1.42
H3CONH2 2.00 1 2 3 114.70
O=CHNH2 0.02 1 2 1.22
O=CHNH2 0.02 2 3 1.36
O=CHNH2 2.00 1 2 3 124.90
HOCH=NH 0.02 1 2 1.36
HOCH=NH 0.02 2 3 1.27
HOCH=NH 2.00 1 2 3 130.20
HON=CH2 0.02 1 2 1.40
HON=CH2 0.02 2 3 1.27
HON=CH2 2.00 1 2 3 111.20
O=NCH3 0.02 1 2 1.21
O=NCH3 0.02 2 3 1.50
O=NCH3 2.00 1 2 3 112.0
HNO=CH2 1.00 1 2 1.33
HNO=CH2 1.00 2 3 1.29
HNO=CH2 8.00 1 2 3 128.70
H2NO=CH 1.00 1 2 1.47
H2NO=CH 1.00 2 3 1.29
H2NO=CH 8.00 1 2 3 113.90
N=OCH3 1.00 1 2 1.24
N=OCH3 1.00 2 3 1.54
N=OCH3 8.00 1 2 3 116.50
O=C=NH 0.04 1 2 1.17
O=C=NH 0.04 2 3 1.17
O=C=NH 10.00 1 2 3 172.20
O=N=CH 0.50 1 2 1.21
O=N=CH 0.50 2 3 1.17
O=N=CH 10.00 1 2 3 179.80
NOCH_cyc 0.20 1 2 1.78
NOCH_cyc 0.20 1 3 1.26
NOCH_cyc 5.00 1 2 3 47.10
H=NOH_cis 0.04 1 2 1.224
H=NOH_cis 0.04 1 3 1.420
H2NCH=NH 0.04 1 2 1.384
H2NCH=NH 0.04 2 3 1.280
rdx 0.02 1 2 1.46
rdx 0.01 2 7 1.42
rdx 0.02 7 11 1.22
rdx 2.00 1 2 3 115.7
rdx 2.00 1 2 7 117.6
rdx 2.00 2 7 11 116.4
rdx 2.00 10 7 11 127.1
rdx 3.00 1 2 3 4 -45.0
nmeth 0.010 2 3 1.50
no2_min 5.00 2 1 3 133.79
no2_min 0.10 1 2 1.203
H2O_NH3h1 0.05 2 4 1.96
NH3_NH3h1 0.05 2 5 2.23
H2O_H2OIh1 0.05 2 4 1.93
H2O_H2OIIh1 0.05 1 4 2.88
H2O_CH3OHh1 0.05 2 4 1.93
H2O_CH3NH2h1 0.05 2 4 1.93
H2O_CH2NHh1 0.05 2 4 1.99
H2O_phenolh1 0.05 2 4 2.01
CH3OH_CH3OHh1 0.05 2 7 1.91
phenol_H2Oh1 0.05 2 14 1.83
H2O_HCOOHh1 0.05 2 4 1.97
H2O_H2Sh1 0.05 2 4 2.59
H2O_CH3SHh1 0.05 2 4 2.58
H2O_H2COh1 0.05 2 4 2.00
CH3OH_H2Oh1 0.05 2 7 1.92
CH3OH_NH3h1 0.05 2 7 1.92
CH3OH_CH3NH2h1 0.05 2 7 1.89
CH3OH_CH2NHh1 0.05 2 7 1.98
CH3OH_CH2SHh1 0.05 2 7 2.55
CH3OH_phenolh1 0.05 2 7 1.98
CH3OH_H2COh1 0.05 2 7 2.00
CH3OH_HCOOHh1 0.05 2 7 1.98
NH3_CH3NH2h1 0.05 2 5 2.21
NH3_CH2NHh1 0.05 2 5 2.27
NH3_H2COh1 0.05 2 5 2.25
CH3NH2_NH3h1 0.05 2 8 2.23
CH2NH_NH3h1 0.05 2 6 2.14
CH2NH_CH2NHh1 0.05 2 6 2.25
H2S_H2Oh1 0.05 2 4 2.05
H2S_NH3h1 0.05 2 4 2.02
phenol_CH3OHh1 0.05 2 14 1.83
PETN_opt 0.02 20 24 1.430
PETN_opt 0.02 24 27 1.210
PETN_mNO2_opt 0.02 1 17 1.582
TATB_opt 0.02 9 19 1.016
TATB_opt 0.02 17 19 1.691
N_NH2_3 0.05 1 2 1.427
N_NH2_3 0.05 2 3 1.427
N_NH2_3 0.05 2 5 1.427
N_NH2_4 0.10 1 2 1.700
N_NH2_4 0.10 2 3 1.700
N_NH2_4 0.10 2 4 1.700
N_NH2_4 0.10 2 11 1.700
HONO 0.01 1 2 0.970
HONO 0.01 1 3 1.433
HONO 0.01 3 4 1.165
HONO 2.00 2 1 3 102.9
HONO 2.00 1 3 4 111.2
HONO 2.00 2 1 3 4 180.0
ENDGEOMETRY
ENERGY
#Weigh op1 Key1 n1 op2 Key2 n2 op3 Key3 n3 op4 Key4 n4 op5 Key5 n5 #Lit
(f6.2,5(1x,a1,3x,a5,1x,i3),f10.4)
#Restraint CN_triple bond dissociation
400.0 + hcn_min /1 - cn1 /1 -943.30
100.0 + hcn_min /1 - cn2 /1 -437.00
25.0 + hcn_min /1 - cn3 /1 -175.00
10.0 + hcn_min /1 - cn4 /1 -51.00
5.0 + hcn_min /1 - cn5 /1 -5.40
5.0 + hcn_min /1 - cn6 /1 -2.50
5.0 + hcn_min /1 - cn7 /1 -22.20
10.0 + hcn_min /1 - cn8 /1 -52.70
10.0 + hcn_min /1 - cn9 /1 -87.20
10.0 + hcn_min /1 - cn10 /1 -121.90
10.0 + hcn_min /1 - cn11 /1 -154.80
10.0 + hcn_min /1 - cn12 /1 -184.70
10.0 + hcn_min /1 - cn13 /1 -211.40
10.0 + hcn_min /1 - cn14 /1 -245.60
#Restraint CN_double bond dissociation
150.0 + h2cnh_min /1 - cn20 /1 -571.50
50.0 + h2cnh_min /1 - cn21 /1 -271.20
20.0 + h2cnh_min /1 - cn22 /1 -112.50
7.0 + h2cnh_min /1 - cn23 /1 -35.30
5.0 + h2cnh_min /1 - cn24 /1 -4.80
5.0 + h2cnh_min /1 - cn25 /1 -0.80
5.0 + h2cnh_min /1 - cn26 /1 -11.10
5.0 + h2cnh_min /1 - cn27 /1 -28.80
5.0 + h2cnh_min /1 - cn28 /1 -49.80
5.0 + h2cnh_min /1 - cn29 /1 -71.50
10.0 + h2cnh_min /1 - cn30 /1 -92.70
10.0 + h2cnh_min /1 - cn31 /1 -112.70
10.0 + h2cnh_min /1 - cn32 /1 -147.40
10.0 + h2cnh_min /1 - cn33 /1 -161.70
10.0 + h2cnh_min /1 - cn34 /1 -161.70
#Restraint CN_single bond dissociation
150.0 + h3cnh2_min /1 - cn40 /1 -414.20
25.0 + h3cnh2_min /1 - cn41 /1 -217.10
20.0 + h3cnh2_min /1 - cn42 /1 -105.20
7.0 + h3cnh2_min /1 - cn43 /1 -44.30
5.0 + h3cnh2_min /1 - cn44 /1 -13.90
5.0 + h3cnh2_min /1 - cn45 /1 -1.80
5.0 + h3cnh2_min /1 - cn46 /1 -0.50
5.0 + h3cnh2_min /1 - cn47 /1 -5.50
5.0 + h3cnh2_min /1 - cn48 /1 -13.90
5.0 + h3cnh2_min /1 - cn49 /1 -24.10
5.0 + h3cnh2_min /1 - cn50 /1 -35.10
5.0 + h3cnh2_min /1 - cn51 /1 -45.90
5.0 + h3cnh2_min /1 - cn52 /1 -56.40
10.0 + h3cnh2_min /1 - cn53 /1 -66.30
10.0 + h3cnh2_min /1 - cn54 /1 -75.40
10.0 + h3cnh2_min /1 - cn55 /1 -89.00
#Restraint CO_triple bond dissociation
250.0 + co_min /1 - co1 /1 -891.30
125.0 + co_min /1 - co2 /1 -392.20
25.0 + co_min /1 - co3 /1 -146.50
7.5 + co_min /1 - co4 /1 -37.80
5.0 + co_min /1 - co5 /1 -2.30
5.0 + co_min /1 - co6 /1 -4.70
10.0 + co_min /1 - co7 /1 -26.00
25.0 + co_min /1 - co8 /1 -55.40
25.0 + co_min /1 - co9 /1 -87.20
25.0 + co_min /1 - co10 /1 -118.60
25.0 + co_min /1 - co11 /1 -148.00
25.0 + co_min /1 - co12 /1 -175.20
10.0 + co_min /1 - co13 /1 -253.90
#Restraint CO_double bond dissociation
250.0 + h2co_min /1 - co20 /1 -993.40
125.0 + h2co_min /1 - co21 /1 -471.20
40.0 + h2co_min /1 - co22 /1 -201.60
10.0 + h2co_min /1 - co23 /1 -70.60
10.0 + h2co_min /1 - co24 /1 -14.70
10.0 + h2co_min /1 - co25 /1 -0.00
10.0 + h2co_min /1 - co26 /1 -7.20
10.0 + h2co_min /1 - co27 /1 -25.20
10.0 + h2co_min /1 - co28 /1 -48.10
10.0 + h2co_min /1 - co29 /1 -72.30
10.0 + h2co_min /1 - co30 /1 -96.10
10.0 + h2co_min /1 - co31 /1 -118.50
10.0 + h2co_min /1 - co32 /1 -139.10
10.0 + h2co_min /1 - co33 /1 -157.80
10.0 + h2co_min /1 - co34 /1 -172.10
#Restraint CO_single bond dissociation
250.0 + h3coh_min /1 - co40 /1 -683.20
125.0 + h3coh_min /1 - co41 /1 -359.10
25.0 + h3coh_min /1 - co42 /1 -179.00
10.0 + h3coh_min /1 - co43 /1 -80.20
10.0 + h3coh_min /1 - co44 /1 -30.20
10.0 + h3coh_min /1 - co45 /1 -7.20
10.0 + h3coh_min /1 - co46 /1 -0.10
10.0 + h3coh_min /1 - co47 /1 -2.30
10.0 + h3coh_min /1 - co48 /1 -9.50
10.0 + h3coh_min /1 - co49 /1 -19.40
10.0 + h3coh_min /1 - co50 /1 -30.30
10.0 + h3coh_min /1 - co51 /1 -41.60
10.0 + h3coh_min /1 - co52 /1 -52.60
10.0 + h3coh_min /1 - co53 /1 -63.10
10.0 + h3coh_min /1 - co54 /1 -95.80
#Restraint NN_triple bond dissociation
250.0 + nn_min /1 - nn1 /1 -868.30
125.0 + nn_min /1 - nn2 /1 -368.80
20.0 + nn_min /1 - nn3 /1 -127.80
5.0 + nn_min /1 - nn4 /1 -25.80
5.0 + nn_min /1 - nn5 /1 0.00
5.0 + nn_min /1 - nn6 /1 -12.80
15.0 + nn_min /1 - nn7 /1 -43.60
15.0 + nn_min /1 - nn8 /1 -81.20
15.0 + nn_min /1 - nn9 /1 -120.00
20.0 + nn_min /1 - nn10 /1 -157.00
20.0 + nn_min /1 - nn11 /1 -191.20
10.0 + nn_min /1 - nn12 /1 -222.80
#Restraint NN_double bond dissociation
150.0 + hnnh_min /1 - nn20 /1 -534.90
40.0 + hnnh_min /1 - nn21 /1 -242.90
10.0 + hnnh_min /1 - nn22 /1 -94.20
5.0 + hnnh_min /1 - nn23 /1 -25.80
5.0 + hnnh_min /1 - nn24 /1 -2.00
5.0 + hnnh_min /1 - nn25 /1 -2.60
5.0 + hnnh_min /1 - nn26 /1 -14.90
5.0 + hnnh_min /1 - nn27 /1 -33.40
5.0 + hnnh_min /1 - nn28 /1 -54.10
5.0 + hnnh_min /1 - nn29 /1 -74.90
10.0 + hnnh_min /1 - nn30 /1 -94.90
10.0 + hnnh_min /1 - nn31 /1 -113.30
10.0 + hnnh_min /1 - nn32 /1 -124.60
#Restraint NN_single bond dissociation
250.0 + h2nnh2_min /1 - nn40 /1 -928.80
125.0 + h2nnh2_min /1 - nn41 /1 -428.80
50.0 + h2nnh2_min /1 - nn42 /1 -227.10
10.0 + h2nnh2_min /1 - nn43 /1 -112.20
5.0 + h2nnh2_min /1 - nn44 /1 -49.20
5.0 + h2nnh2_min /1 - nn45 /1 -17.00
5.0 + h2nnh2_min /1 - nn46 /1 -3.10
5.0 + h2nnh2_min /1 - nn47 /1 0.00
0.50 + h2nnh2_min /1 - nn48 /1 -3.30
0.50 + h2nnh2_min /1 - nn49 /1 -10.20
1.00 + h2nnh2_min /1 - nn50 /1 -19.00
1.50 + h2nnh2_min /1 - nn51 /1 -28.30
10.0 + h2nnh2_min /1 - nn52 /1 -69.60
#Restraint NO_double bond dissociation
250.0 + hno_min/1 - no1 /1 -999.90
125.0 + hno_min/1 - no2 /1 -489.00
50.0 + hno_min/1 - no3 /1 -217.20
10.0 + hno_min/1 - no4 /1 -83.90
10.0 + hno_min/1 - no5 /1 -24.10
10.0 + hno_min/1 - no6 /1 -2.60
10.0 + hno_min/1 - no7 /1 -0.90
10.0 + hno_min/1 - no8 /1 -9.10
10.0 + hno_min/1 - no9 /1 -22.30
10.0 + hno_min/1 - no10 /1 -36.80
10.0 + hno_min/1 - no11 /1 -52.10
10.0 + hno_min/1 - no12 /1 -67.10
20.0 + hno_min/1 - no13 /1 -81.30
20.0 + hno_min/1 - no14 /1 -94.40
20.0 + hno_min/1 - no15 /1 -77.60
#Restraint NO_single bond dissociation
125.0 + h2noh_min/1 - no20 /1 -387.10
40.0 + h2noh_min/1 - no21 /1 -196.80
10.0 + h2noh_min/1 - no22 /1 -92.20
5.0 + h2noh_min/1 - no23 /1 -37.90
5.0 + h2noh_min/1 - no24 /1 -10.60
5.0 + h2noh_min/1 - no25 /1 -0.90
5.0 + h2noh_min/1 - no26 /1 -0.90
5.0 + h2noh_min/1 - no27 /1 -6.30
5.0 + h2noh_min/1 - no28 /1 -14.60
5.0 + h2noh_min/1 - no29 /1 -24.40
5.0 + h2noh_min/1 - no30 /1 -34.40
5.0 + h2noh_min/1 - no31 /1 -44.20
10.0 + h2noh_min/1 - no32 /1 -53.60
10.0 + h2noh_min/1 - no33 /1 -62.20
10.0 + h2noh_min/1 - no34 /1 -69.80
#Restraint OO_double bond dissociation
50.0 + o2_min/1 - oo1 /1 -215.20
10.0 + o2_min/1 - oo2 /1 -74.50
5.0 + o2_min/1 - oo3 /1 -16.10
5.0 + o2_min/1 - oo4 /1 -0.20
5.0 + o2_min/1 - oo5 /1 -5.70
5.0 + o2_min/1 - oo6 /1 -21.50
5.0 + o2_min/1 - oo7 /1 -41.70
5.0 + o2_min/1 - oo8 /1 -63.40
5.0 + o2_min/1 - oo9 /1 -84.80
5.0 + o2_min/1 - oo10 /1 -105.00
25.0 + o2_min/1 - oo11 /1 -123.50
25.0 + o2_min/1 - oo12 /1 -140.30
10.0 + o2_min/1 - oo13 /1 -124.90
#Restraint OO_single bond dissociation
50.0 + h2o2_min/1 - oo20 /1 -203.10
10.0 + h2o2_min/1 - oo21 /1 -96.00
5.0 + h2o2_min/1 - oo22 /1 -39.20
5.0 + h2o2_min/1 - oo23 /1 -11.70
5.0 + h2o2_min/1 - oo24 /1 -1.20
5.0 + h2o2_min/1 - oo25 /1 -0.60
5.0 + h2o2_min/1 - oo26 /1 -5.70
5.0 + h2o2_min/1 - oo27 /1 -13.80
7.5 + h2o2_min/1 - oo28 /1 -23.40
10.0 + h2o2_min/1 - oo29 /1 -33.30
10.0 + h2o2_min/1 - oo30 /1 -43.10
#Restraint HO_bond dissociation
50.0 + h2o_min/1 - oh1 /1 -219.20
10.0 + h2o_min/1 - oh2 /1 -84.70
5.0 + h2o_min/1 - oh3 /1 -24.80
5.0 + h2o_min/1 - oh4 /1 -3.00
5.0 + h2o_min/1 - oh5 /1 -0.60
5.0 + h2o_min/1 - oh6 /1 -8.10
5.0 + h2o_min/1 - oh7 /1 -20.00
5.0 + h2o_min/1 - oh8 /1 -33.80
5.0 + h2o_min/1 - oh9 /1 -47.90
7.5 + h2o_min/1 - oh10 /1 -61.60
10.0 + h2o_min/1 - oh11 /1 -74.40
10.0 + h2o_min/1 - oh12 /1 -97.10
10.0 + h2o_min/1 - oh13 /1 -115.80
25.0 + h2o_min/1 - oh14 /1 -120.80
25.0 + h2o_min/1 - oh15 /1 -119.80
#Restraint HN_bond dissociation
50.0 + nh3_min/1 - nh1 /1 -257.80
20.0 + nh3_min/1 - nh2 /1 -111.30
5.0 + nh3_min/1 - nh3 /1 -40.00
5.0 + nh3_min/1 - nh4 /1 -9.10
5.0 + nh3_min/1 - nh5 /1 -0.20
5.0 + nh3_min/1 - nh6 /1 -2.80
5.0 + nh3_min/1 - nh7 /1 -11.50
5.0 + nh3_min/1 - nh8 /1 -23.10
5.0 + nh3_min/1 - nh9 /1 -35.80
7.5 + nh3_min/1 - nh10 /1 -48.50
10.0 + nh3_min/1 - nh11 /1 -60.80
10.0 + nh3_min/1 - nh12 /1 -83.00
25.0 + nh3_min/1 - nh13 /1 -101.50
25.0 + nh3_min/1 - nh14 /1 -115.80
25.0 + nh3_min/1 - nh15 /1 -113.00
#General others
7.5 + HOCH2NH2/1 - HONHCH3/1 -27.8
7.5 + HOCH2NH2/1 - H3CONH2/1 -37.5
7.5 + O=CHNH2/1 - HOCH=NH/1 -15.9
7.5 + O=CHNH2/1 - HON=CH2/1 -50.7
7.5 + O=CHNH2/1 - O=NCH3/1 -63.4
15.0 + O=CHNH2/1 - HNO=CH2/1 -104.3
15.0 + O=CHNH2/1 - H2NO=CH/1 -109.4
15.0 + O=CHNH2/1 - N=OCH3/1 -109.7
10.0 + O=C=NH/1 - O=N=CH/1 -67.7
7.5 + O=C=NH/1 - HCNO/1 -92.9
4.0 + O=N=CH/1 - NOCH_cyc/1 -20.9
4.0 + H2C=N=N/1 - H2CNN_cyc/1 -15.30
7.5 + HN=NH/1 - H2N=N/1 -22.3
7.5 + HN=O/1 - N=OH/1 -40.9
3.0 + pyrazine/1 - pyridazine/1 -18.40
3.0 + pyrimidine/1 - pyridazine/1 -22.50
50.0 + 14dioxane/1 - 12dioxane1/1 -46.50
50.0 + 14dioxane/1 - 13dioxane/1 -48.30
4.0 + HN=NNH2/1 - HN=N+NH2/1 -54.50
#General H-bridging
22.0 + HO-H-OH4/1 - HO-H-OH1/1 -8.0
22.0 + HO-H-OH4/1 - HO-H-OH2/1 -5.5
22.0 + HO-H-OH4/1 - HO-H-OH3/1 -1.0
22.0 + H2N-H-NH24/1 - H2N-H-NH21/1 -10.6
22.0 + H2N-H-NH24/1 - H2N-H-NH22/1 -8.2
22.0 + H2N-H-NH24/1 - H2N-H-NH23/1 -3.1
#Restraint H2N-CH3-NH2 angle
1.0 + a0106/1 - a0101/1 -40.00
1.0 + a0106/1 - a0102/1 -8.00
1.0 + a0106/1 - a0103/1 -1.70
0.5 + a0106/1 - a0104/1 -0.30
0.2 + a0106/1 - a0105/1 -0.01
0.2 + a0106/1 - a0107/1 -0.01
0.5 + a0106/1 - a0108/1 -0.20
1.0 + a0106/1 - a0109/1 -1.30
1.0 + a0106/1 - a0110/1 -6.00
1.0 + a0106/1 - a0111/1 -23.80
#Restraint H2N-CH3-OH angle
1.0 + a0206/1 - a0201/1 -42.30
1.0 + a0206/1 - a0202/1 -8.20
1.0 + a0206/1 - a0203/1 -1.70
0.5 + a0206/1 - a0204/1 -0.30
0.2 + a0206/1 - a0205/1 -0.01
0.2 + a0206/1 - a0207/1 -0.01
0.5 + a0206/1 - a0208/1 -0.30
1.0 + a0206/1 - a0209/1 -1.40
1.0 + a0206/1 - a0210/1 -6.30
1.0 + a0206/1 - a0211/1 -16.40
#Restraint H2N-O-NH2 angle
1.0 + a0306/1 - a0301/1 -48.90
1.0 + a0306/1 - a0302/1 -9.70
1.0 + a0306/1 - a0303/1 -2.00
0.5 + a0306/1 - a0304/1 -0.40
0.2 + a0306/1 - a0305/1 -0.10
0.2 + a0306/1 - a0307/1 -0.01
0.5 + a0306/1 - a0308/1 -0.30
1.0 + a0306/1 - a0309/1 -1.60
1.0 + a0306/1 - a0310/1 -6.70
1.0 + a0306/1 - a0311/1 -25.00
#Restraint H3C-NH-CH3 angle
1.0 + a0406/1 - a0401/1 -33.10
1.0 + a0406/1 - a0402/1 -5.90
1.0 + a0406/1 - a0403/1 -1.10
0.5 + a0406/1 - a0404/1 -0.20
0.2 + a0406/1 - a0405/1 -0.01
0.2 + a0406/1 - a0407/1 -0.01
0.5 + a0406/1 - a0408/1 -0.20
1.0 + a0406/1 - a0409/1 -1.00
1.0 + a0406/1 - a0410/1 -4.00
1.0 + a0406/1 - a0411/1 -14.70
#Restraint H3C-NH-OH angle
1.0 + a0506/1 - a0501/1 -33.40
1.0 + a0506/1 - a0502/1 -6.40
1.0 + a0506/1 - a0503/1 -1.30
0.5 + a0506/1 - a0504/1 -0.20
0.2 + a0506/1 - a0505/1 -0.01
0.2 + a0506/1 - a0507/1 -0.01
0.5 + a0506/1 - a0508/1 -0.20
1.0 + a0506/1 - a0509/1 -1.20
1.0 + a0506/1 - a0510/1 -5.10
1.0 + a0506/1 - a0511/1 -19.20
#Restraint O-N-O CH3-NO2 angle
4.0 + a0606/1 - a0601/1 -56.40
2.0 + a0606/1 - a0602/1 -12.00
1.0 + a0606/1 - a0603/1 -2.50
0.5 + a0606/1 - a0604/1 -0.50
0.2 + a0606/1 - a0605/1 -0.10
0.2 + a0606/1 - a0607/1 -0.01
0.5 + a0606/1 - a0608/1 -0.40
1.0 + a0606/1 - a0609/1 -2.30
2.0 + a0606/1 - a0610/1 -10.20
4.0 + a0606/1 - a0611/1 -40.80
#Restraint H3C-O-CH3 angle
1.0 + a0706/1 - a0701/1 -36.10
1.0 + a0706/1 - a0702/1 -6.80
1.0 + a0706/1 - a0703/1 -1.60
0.5 + a0706/1 - a0704/1 -0.20
0.2 + a0706/1 - a0705/1 -0.01
0.2 + a0706/1 - a0707/1 -0.01
0.5 + a0706/1 - a0708/1 -0.20
1.0 + a0706/1 - a0709/1 -1.40
1.0 + a0706/1 - a0710/1 -4.70
1.0 + a0706/1 - a0711/1 -15.00
#Restraint H3C-O-NH2 angle
1.0 + a0806/1 - a0801/1 -41.70
1.0 + a0806/1 - a0802/1 -8.10
1.0 + a0806/1 - a0803/1 -1.60
0.5 + a0806/1 - a0804/1 -0.30
0.2 + a0806/1 - a0805/1 -0.01
0.2 + a0806/1 - a0807/1 -0.01
0.5 + a0806/1 - a0808/1 -0.20
1.0 + a0806/1 - a0809/1 -1.30
1.0 + a0806/1 - a0810/1 -5.50
1.0 + a0806/1 - a0811/1 -20.10
#Restraint H-CH2-NH2 angle
1.0 + a0906/1 - a0901/1 -20.30
1.0 + a0906/1 - a0902/1 -4.80
1.0 + a0906/1 - a0903/1 -1.00
0.5 + a0906/1 - a0904/1 -0.20
0.2 + a0906/1 - a0905/1 -0.01
0.2 + a0906/1 - a0907/1 -0.01
0.5 + a0906/1 - a0908/1 -0.20
1.0 + a0906/1 - a0909/1 -1.00
1.0 + a0906/1 - a0910/1 -4.40
1.0 + a0906/1 - a0911/1 -18.10
#Restraint H-CH2-OH angle
1.0 + a1006/1 - a1001/1 -22.30
1.0 + a1006/1 - a1002/1 -5.10
1.0 + a1006/1 - a1003/1 -1.10
0.5 + a1006/1 - a1004/1 -0.20
0.2 + a1006/1 - a1005/1 -0.01
0.2 + a1006/1 - a1007/1 -0.01
0.5 + a1006/1 - a1008/1 -0.20
1.0 + a1006/1 - a1009/1 -1.00
1.0 + a1006/1 - a1010/1 -4.60
1.0 + a1006/1 - a1011/1 -18.70
#Restraint H-NH-CH3 angle
1.0 + a1106/1 - a1101/1 -16.50
1.0 + a1106/1 - a1102/1 -3.60
1.0 + a1106/1 - a1103/1 -0.70
0.5 + a1106/1 - a1104/1 -0.10
0.2 + a1106/1 - a1105/1 -0.01
0.2 + a1106/1 - a1107/1 -0.01
0.5 + a1106/1 - a1108/1 -0.10
1.0 + a1106/1 - a1109/1 -0.70
1.0 + a1106/1 - a1110/1 -3.10
1.0 + a1106/1 - a1111/1 -12.30
#Restraint H-NH-H angle
1.0 + a1206/1 - a1201/1 -15.20
1.0 + a1206/1 - a1202/1 -3.30
1.0 + a1206/1 - a1203/1 -0.70
0.5 + a1206/1 - a1204/1 -0.10
0.2 + a1206/1 - a1205/1 -0.01
0.2 + a1206/1 - a1207/1 -0.01
0.5 + a1206/1 - a1208/1 -0.10
1.0 + a1206/1 - a1209/1 -0.60
1.0 + a1206/1 - a1210/1 -2.70
1.0 + a1206/1 - a1211/1 -9.80
#Restraint H-NH-OH angle
1.0 + a1306/1 - a1301/1 -18.20
1.0 + a1306/1 - a1302/1 -4.30
1.0 + a1306/1 - a1303/1 -0.90
0.5 + a1306/1 - a1304/1 -0.20
0.2 + a1306/1 - a1305/1 -0.01
0.2 + a1306/1 - a1307/1 -0.01
0.5 + a1306/1 - a1308/1 -0.20
1.0 + a1306/1 - a1309/1 -0.90
1.0 + a1306/1 - a1310/1 -4.10
1.0 + a1306/1 - a1311/1 -16.10
#Restraint HO-CH2-OH angle
1.0 + a1406/1 - a1401/1 -52.10
1.0 + a1406/1 - a1402/1 -10.50
1.0 + a1406/1 - a1403/1 -2.10
0.5 + a1406/1 - a1404/1 -0.40
0.2 + a1406/1 - a1405/1 -0.01
0.2 + a1406/1 - a1407/1 -0.01
0.5 + a1406/1 - a1408/1 -0.40
1.0 + a1406/1 - a1409/1 -1.90
1.0 + a1406/1 - a1410/1 -8.40
1.0 + a1406/1 - a1411/1 -32.90
#Restraint H-O-CH3 angle
1.0 + a1506/1 - a1501/1 -18.00
1.0 + a1506/1 - a1502/1 -4.00
1.0 + a1506/1 - a1503/1 -0.90
0.5 + a1506/1 - a1504/1 -0.20
0.2 + a1506/1 - a1505/1 -0.01
0.2 + a1506/1 - a1507/1 -0.01
0.5 + a1506/1 - a1508/1 -0.10
1.0 + a1506/1 - a1509/1 -0.80
1.0 + a1506/1 - a1510/1 -3.40
1.0 + a1506/1 - a1511/1 -12.70
#Restraint H-O-NH2 angle
1.0 + a1606/1 - a1601/1 -18.20
1.0 + a1606/1 - a1602/1 -4.40
1.0 + a1606/1 - a1603/1 -1.00
0.5 + a1606/1 - a1604/1 -0.20
0.2 + a1606/1 - a1605/1 -0.01
0.2 + a1606/1 - a1607/1 -0.01
0.5 + a1606/1 - a1608/1 -0.20
1.0 + a1606/1 - a1609/1 -0.90
1.0 + a1606/1 - a1610/1 -4.20
1.0 + a1606/1 - a1611/1 -16.60
#Restraint HO-NH-OH angle
1.0 + a1706/1 - a1701/1 -36.90
1.0 + a1706/1 - a1702/1 -8.60
1.0 + a1706/1 - a1703/1 -1.80
0.5 + a1706/1 - a1704/1 -0.30
0.2 + a1706/1 - a1705/1 -0.01
0.2 + a1706/1 - a1707/1 -0.01
0.5 + a1706/1 - a1708/1 -0.30
1.0 + a1706/1 - a1709/1 -1.60
1.0 + a1706/1 - a1710/1 -6.80
1.0 + a1706/1 - a1711/1 -25.80
#Restraint H-O-H angle
1.0 + a1806/1 - a1801/1 -17.20
1.0 + a1806/1 - a1802/1 -3.80
1.0 + a1806/1 - a1803/1 -0.80
0.5 + a1806/1 - a1804/1 -0.10
0.2 + a1806/1 - a1805/1 -0.01
0.2 + a1806/1 - a1807/1 -0.01
0.5 + a1806/1 - a1808/1 -0.10
1.0 + a1806/1 - a1809/1 -0.70
1.0 + a1806/1 - a1810/1 -3.20
1.0 + a1806/1 - a1811/1 -11.90
#Restraint H3C-CH2-OH angle
1.0 + a1906/1 - a1901/1 -42.30
1.0 + a1906/1 - a1902/1 -8.20
1.0 + a1906/1 - a1903/1 -1.60
0.5 + a1906/1 - a1904/1 -0.30
0.2 + a1906/1 - a1905/1 -0.01
0.2 + a1906/1 - a1907/1 -0.01
0.5 + a1906/1 - a1908/1 -0.30
1.0 + a1906/1 - a1909/1 -1.40
1.0 + a1906/1 - a1910/1 -6.00
1.0 + a1906/1 - a1911/1 -22.70
#Restraint H3C-CH2-NH2 angle
1.0 + a2006/1 - a2001/1 -38.80
1.0 + a2006/1 - a2002/1 -7.70
1.0 + a2006/1 - a2003/1 -1.60
0.5 + a2006/1 - a2004/1 -0.30
0.2 + a2006/1 - a2005/1 -0.01
0.2 + a2006/1 - a2007/1 -0.01
0.5 + a2006/1 - a2008/1 -0.20
1.0 + a2006/1 - a2009/1 -1.20
1.0 + a2006/1 - a2010/1 -5.50
1.0 + a2006/1 - a2011/1 -21.50
#Restraint H3C-O-OH angle
1.0 + a2106/1 - a2101/1 -34.90
1.0 + a2106/1 - a2102/1 -6.20
1.0 + a2106/1 - a2103/1 -1.20
0.5 + a2106/1 - a2104/1 -0.20
0.2 + a2106/1 - a2105/1 -0.01
0.2 + a2106/1 - a2107/1 -0.01
0.5 + a2106/1 - a2108/1 -0.20
1.0 + a2106/1 - a2109/1 -1.20
1.0 + a2106/1 - a2110/1 -5.30
1.0 + a2106/1 - a2111/1 -20.50
#Restraint HO-O-OH angle
1.0 + a2206/1 - a2201/1 -33.00
1.0 + a2206/1 - a2202/1 -7.20
1.0 + a2206/1 - a2203/1 -1.70
0.5 + a2206/1 - a2204/1 -0.30
0.2 + a2206/1 - a2205/1 -0.01
0.2 + a2206/1 - a2207/1 -0.01
0.5 + a2206/1 - a2208/1 -0.30
1.0 + a2206/1 - a2209/1 -1.50
1.0 + a2206/1 - a2210/1 -6.50
1.0 + a2206/1 - a2211/1 -24.50
#Restraint HO-O-NH2 angle
1.0 + a2306/1 - a2301/1 -38.70
1.0 + a2306/1 - a2302/1 -7.80
1.0 + a2306/1 - a2303/1 -1.70
0.5 + a2306/1 - a2304/1 -0.30
0.2 + a2306/1 - a2305/1 -0.01
0.2 + a2306/1 - a2307/1 -0.01
0.5 + a2306/1 - a2308/1 -0.30
1.0 + a2306/1 - a2309/1 -1.60
1.0 + a2306/1 - a2310/1 -6.80
1.0 + a2306/1 - a2311/1 -26.10
#Restraint H-O-OH angle
1.0 + a2406/1 - a2401/1 -17.40
1.0 + a2406/1 - a2402/1 -4.20
1.0 + a2406/1 - a2403/1 -0.90
0.5 + a2406/1 - a2404/1 -0.20
0.2 + a2406/1 - a2405/1 -0.01
0.2 + a2406/1 - a2407/1 -0.01
0.5 + a2406/1 - a2408/1 -0.20
1.0 + a2406/1 - a2409/1 -0.90
1.0 + a2406/1 - a2410/1 -4.20
1.0 + a2406/1 - a2411/1 -17.20
#Restraint H3C-NH-NH2 angle
1.0 + a2506/1 - a2501/1 -23.90
1.0 + a2506/1 - a2502/1 -6.90
1.0 + a2506/1 - a2503/1 -1.40
0.5 + a2506/1 - a2504/1 -0.20
0.2 + a2506/1 - a2505/1 -0.01
0.2 + a2506/1 - a2507/1 -0.01
0.5 + a2506/1 - a2508/1 -0.20
1.0 + a2506/1 - a2509/1 -1.10
1.0 + a2506/1 - a2510/1 -4.70
1.0 + a2506/1 - a2511/1 -16.90
#Restraint HO-NH-NH2 angle
1.0 + a2606/1 - a2601/1 -40.50
1.0 + a2606/1 - a2602/1 -7.30
1.0 + a2606/1 - a2603/1 -1.50
0.5 + a2606/1 - a2604/1 -0.20
0.2 + a2606/1 - a2605/1 -0.01
0.2 + a2606/1 - a2607/1 -0.01
0.5 + a2606/1 - a2608/1 -0.30
1.0 + a2606/1 - a2609/1 -1.50
1.0 + a2606/1 - a2610/1 -6.50
1.0 + a2606/1 - a2611/1 -15.30
#Restraint H2N-NH-NH2 angle
4.0 + a2706/1 - a2701/1 -39.00
4.0 + a2706/1 - a2702/1 -7.70
2.0 + a2706/1 - a2703/1 -1.50
1.0 + a2706/1 - a2704/1 -0.20
0.2 + a2706/1 - a2705/1 -0.01
0.2 + a2706/1 - a2707/1 -0.01
0.5 + a2706/1 - a2708/1 -0.30
1.0 + a2706/1 - a2709/1 -1.40
1.0 + a2706/1 - a2710/1 -5.80
2.0 + a2706/1 - a2711/1 -21.00
#Restraint H-NH-NH2 angle
4.0 + a2806/1 - a2801/1 -11.40
4.0 + a2806/1 - a2802/1 -2.50
2.0 + a2806/1 - a2803/1 -0.90
0.5 + a2806/1 - a2804/1 -0.15
0.2 + a2806/1 - a2805/1 -0.01
0.2 + a2806/1 - a2807/1 -0.01
0.5 + a2806/1 - a2808/1 -0.16
1.0 + a2806/1 - a2809/1 -0.80
1.0 + a2806/1 - a2810/1 -3.60
2.0 + a2806/1 - a2811/1 -13.00
#Restraint O=N-OH angle
1.0 + a2906/1 - a2901/1 -41.60
1.0 + a2906/1 - a2902/1 -13.60
1.0 + a2906/1 - a2903/1 -2.80
0.5 + a2906/1 - a2904/1 -0.50
0.2 + a2906/1 - a2905/1 -0.10
0.2 + a2906/1 - a2907/1 -0.10
0.5 + a2906/1 - a2908/1 -0.40
1.0 + a2906/1 - a2909/1 -2.40
1.0 + a2906/1 - a2910/1 -10.00
1.0 + a2906/1 - a2911/1 -36.20
#Restraint O=N-NH2 angle
1.0 + a3006/1 - a3001/1 -54.30
1.0 + a3006/1 - a3002/1 -12.50
1.0 + a3006/1 - a3003/1 -2.50
0.5 + a3006/1 - a3004/1 -0.50
0.2 + a3006/1 - a3005/1 -0.10
0.2 + a3006/1 - a3007/1 -0.01
0.5 + a3006/1 - a3008/1 -0.40
1.0 + a3006/1 - a3009/1 -2.10
1.0 + a3006/1 - a3010/1 -8.80
1.0 + a3006/1 - a3011/1 -32.50
#Restraint O=N-CH3 angle
1.0 + a3106/1 - a3101/1 -42.90
1.0 + a3106/1 - a3102/1 -9.70
1.0 + a3106/1 - a3103/1 -2.10
0.5 + a3106/1 - a3104/1 -0.40
0.2 + a3106/1 - a3105/1 -0.10
0.2 + a3106/1 - a3107/1 -0.01
0.5 + a3106/1 - a3108/1 -0.30
1.0 + a3106/1 - a3109/1 -1.70
1.0 + a3106/1 - a3110/1 -7.40
1.0 + a3106/1 - a3111/1 -26.80
#Restraint HN=N-OH (cis) angle
1.0 + a3206/1 - a3201/1 -40.00
1.0 + a3206/1 - a3202/1 -10.70
1.0 + a3206/1 - a3203/1 -2.20
0.5 + a3206/1 - a3204/1 -0.40
0.2 + a3206/1 - a3205/1 -0.10
0.2 + a3206/1 - a3207/1 -0.01
0.5 + a3206/1 - a3208/1 -0.40
1.0 + a3206/1 - a3209/1 -1.90
1.0 + a3206/1 - a3210/1 -8.30
1.0 + a3206/1 - a3211/1 -31.00
#Restraint HN=N-NH2 (trans) angle
1.0 + a3306/1 - a3301/1 -49.40
1.0 + a3306/1 - a3302/1 -11.20
1.0 + a3306/1 - a3303/1 -2.30
0.5 + a3306/1 - a3304/1 -0.40
0.2 + a3306/1 - a3305/1 -0.10
0.2 + a3306/1 - a3307/1 -0.10
0.5 + a3306/1 - a3308/1 -0.30
1.0 + a3306/1 - a3309/1 -1.80
1.0 + a3306/1 - a3310/1 -7.80
1.0 + a3306/1 - a3311/1 -27.60
#Restraint HN=N-CH3 (trans) angle
1.0 + a3406/1 - a3401/1 -41.70
1.0 + a3406/1 - a3402/1 -9.40
1.0 + a3406/1 - a3403/1 -1.90
0.5 + a3406/1 - a3404/1 -0.30
0.2 + a3406/1 - a3405/1 -0.01
0.2 + a3406/1 - a3407/1 -0.01
0.5 + a3406/1 - a3408/1 -0.30
1.0 + a3406/1 - a3409/1 -1.50
1.0 + a3406/1 - a3410/1 -6.40
1.0 + a3406/1 - a3411/1 -22.70
#Restraint H2C=N-OH angle
1.0 + a3506/1 - a3501/1 -40.50
1.0 + a3506/1 - a3502/1 -8.60
1.0 + a3506/1 - a3503/1 -1.80
0.5 + a3506/1 - a3504/1 -0.30
0.2 + a3506/1 - a3505/1 -0.01
0.2 + a3506/1 - a3507/1 -0.01
0.5 + a3506/1 - a3508/1 -0.30
1.0 + a3506/1 - a3509/1 -1.50
1.0 + a3506/1 - a3510/1 -6.40
1.0 + a3506/1 - a3511/1 -23.20
#Restraint H2C=N-NH2 angle
1.0 + a3606/1 - a3601/1 -29.10
1.0 + a3606/1 - a3602/1 -7.50
1.0 + a3606/1 - a3603/1 -1.60
0.5 + a3606/1 - a3604/1 -0.30
0.2 + a3606/1 - a3605/1 -0.01
0.2 + a3606/1 - a3607/1 -0.01
0.5 + a3606/1 - a3608/1 -0.30
1.0 + a3606/1 - a3609/1 -1.30
1.0 + a3606/1 - a3610/1 -5.30
1.0 + a3606/1 - a3611/1 -17.80
#Restraint H2C=N-CH3 angle
1.0 + a3706/1 - a3701/1 -34.40
1.0 + a3706/1 - a3702/1 -7.40
1.0 + a3706/1 - a3703/1 -1.40
0.5 + a3706/1 - a3704/1 -0.20
0.2 + a3706/1 - a3705/1 -0.01
0.2 + a3706/1 - a3707/1 -0.01
0.5 + a3706/1 - a3708/1 -0.20
1.0 + a3706/1 - a3709/1 -1.20
1.0 + a3706/1 - a3710/1 -4.60
1.0 + a3706/1 - a3711/1 -14.60
#Restraint O=N-H angle
1.0 + a3806/1 - a3801/1 -29.60
1.0 + a3806/1 - a3802/1 -7.10
1.0 + a3806/1 - a3803/1 -1.60
0.5 + a3806/1 - a3804/1 -0.30
0.2 + a3806/1 - a3805/1 -0.01
0.2 + a3806/1 - a3807/1 -0.01
0.5 + a3806/1 - a3808/1 -0.30
1.0 + a3806/1 - a3809/1 -1.40
1.0 + a3806/1 - a3810/1 -6.40
1.0 + a3806/1 - a3811/1 -24.70
#Restraint HN=N-H (trans) angle
1.0 + a3906/1 - a3901/1 -26.90
1.0 + a3906/1 - a3902/1 -6.10
1.0 + a3906/1 - a3903/1 -1.30
0.5 + a3906/1 - a3904/1 -0.20
0.2 + a3906/1 - a3905/1 -0.01
0.2 + a3906/1 - a3907/1 -0.01
0.5 + a3906/1 - a3908/1 -0.20
1.0 + a3906/1 - a3909/1 -1.20
1.0 + a3906/1 - a3910/1 -5.30
1.0 + a3906/1 - a3911/1 -19.90
#Restraint H2C=N-H angle
1.0 + a4006/1 - a4001/1 -21.30
1.0 + a4006/1 - a4002/1 -4.50
1.0 + a4006/1 - a4003/1 -0.90
0.5 + a4006/1 - a4004/1 -0.20
0.2 + a4006/1 - a4005/1 -0.01
0.2 + a4006/1 - a4007/1 -0.01
0.5 + a4006/1 - a4008/1 -0.20
1.0 + a4006/1 - a4009/1 -0.90
1.0 + a4006/1 - a4010/1 -3.60
1.0 + a4006/1 - a4011/1 -12.60
#Restraint O=CH-OH angle
1.0 + a4106/1 - a4101/1 -46.50
1.0 + a4106/1 - a4102/1 -9.30
1.0 + a4106/1 - a4103/1 -1.90
0.5 + a4106/1 - a4104/1 -0.30
0.2 + a4106/1 - a4105/1 -0.01
0.2 + a4106/1 - a4107/1 -0.01
0.5 + a4106/1 - a4108/1 -0.30
1.0 + a4106/1 - a4109/1 -1.80
1.0 + a4106/1 - a4110/1 -7.70
1.0 + a4106/1 - a4111/1 -31.10
#Restraint O=CH-NH2 angle
1.0 + a4206/1 - a4201/1 -42.50
1.0 + a4206/1 - a4202/1 -8.50
1.0 + a4206/1 - a4203/1 -1.80
0.5 + a4206/1 - a4204/1 -0.30
0.2 + a4206/1 - a4205/1 -0.01
0.2 + a4206/1 - a4207/1 -0.01
0.5 + a4206/1 - a4208/1 -0.30
1.0 + a4206/1 - a4209/1 -1.60
1.0 + a4206/1 - a4210/1 -7.00
1.0 + a4206/1 - a4211/1 -28.70
#Restraint O=CH-CH3 angle
1.0 + a4306/1 - a4301/1 -31.80
1.0 + a4306/1 - a4302/1 -7.20
1.0 + a4306/1 - a4303/1 -1.50
0.5 + a4306/1 - a4304/1 -0.30
0.2 + a4306/1 - a4305/1 -0.01
0.2 + a4306/1 - a4307/1 -0.01
0.5 + a4306/1 - a4308/1 -0.30
1.0 + a4306/1 - a4309/1 -1.30
1.0 + a4306/1 - a4310/1 -5.90
1.0 + a4306/1 - a4311/1 -23.60
#Restraint HN=CH-OH (trans) angle
1.0 + a4406/1 - a4401/1 -45.60
1.0 + a4406/1 - a4402/1 -9.10
1.0 + a4406/1 - a4403/1 -1.90
0.5 + a4406/1 - a4404/1 -0.40
0.2 + a4406/1 - a4405/1 -0.01
0.2 + a4406/1 - a4407/1 -0.01
0.5 + a4406/1 - a4408/1 -0.30
1.0 + a4406/1 - a4409/1 -1.60
1.0 + a4406/1 - a4410/1 -7.30
1.0 + a4406/1 - a4411/1 -29.10
#Restraint HN=CH-NH2 (trans) angle
1.0 + a4506/1 - a4501/1 -41.90
1.0 + a4506/1 - a4502/1 -8.40
1.0 + a4506/1 - a4503/1 -1.70
0.5 + a4506/1 - a4504/1 -0.30
0.2 + a4506/1 - a4505/1 -0.01
0.2 + a4506/1 - a4507/1 -0.01
0.5 + a4506/1 - a4508/1 -0.30
1.0 + a4506/1 - a4509/1 -1.50
1.0 + a4506/1 - a4510/1 -6.70
1.0 + a4506/1 - a4511/1 -26.90
#Restraint HN=CH-CH3_trans angle
1.0 + a4606/1 - a4601/1 -33.70
1.0 + a4606/1 - a4602/1 -7.20
1.0 + a4606/1 - a4603/1 -1.50
0.5 + a4606/1 - a4604/1 -0.30
0.2 + a4606/1 - a4605/1 -0.01
0.2 + a4606/1 - a4607/1 -0.01
0.5 + a4606/1 - a4608/1 -0.20
1.0 + a4606/1 - a4609/1 -1.30
1.0 + a4606/1 - a4610/1 -5.60
1.0 + a4606/1 - a4611/1 -22.20
#Restraint H2C=CH-OH angle
1.0 + a4706/1 - a4701/1 -34.00
1.0 + a4706/1 - a4702/1 -7.00
1.0 + a4706/1 - a4703/1 -1.50
0.5 + a4706/1 - a4704/1 -0.30
0.2 + a4706/1 - a4705/1 -0.01
0.2 + a4706/1 - a4707/1 -0.01
0.5 + a4706/1 - a4708/1 -0.20
1.0 + a4706/1 - a4709/1 -1.30
1.0 + a4706/1 - a4710/1 -5.70
1.0 + a4706/1 - a4711/1 -22.90
#Restraint H2C=CH-NH2 angle
1.0 + a4806/1 - a4801/1 -29.10
1.0 + a4806/1 - a4802/1 -6.90
1.0 + a4806/1 - a4803/1 -1.40
0.5 + a4806/1 - a4804/1 -0.30
0.2 + a4806/1 - a4805/1 -0.01
0.2 + a4806/1 - a4807/1 -0.01
0.5 + a4806/1 - a4808/1 -0.20
1.0 + a4806/1 - a4809/1 -1.20
1.0 + a4806/1 - a4810/1 -5.30
1.0 + a4806/1 - a4811/1 -21.00
#Restraint H2C=CH-CH3 angle
1.0 + a4906/1 - a4901/1 -30.30
1.0 + a4906/1 - a4902/1 -6.30
1.0 + a4906/1 - a4903/1 -1.30
0.5 + a4906/1 - a4904/1 -0.20
0.2 + a4906/1 - a4905/1 -0.01
0.2 + a4906/1 - a4907/1 -0.01
0.5 + a4906/1 - a4908/1 -0.20
1.0 + a4906/1 - a4909/1 -1.00
1.0 + a4906/1 - a4910/1 -4.50
1.0 + a4906/1 - a4911/1 -17.60
#Restraint O=CH-H angle
1.0 + a5006/1 - a5001/1 -25.40
1.0 + a5006/1 - a5002/1 -5.80
1.0 + a5006/1 - a5003/1 -1.20
0.5 + a5006/1 - a5004/1 -0.20
0.2 + a5006/1 - a5005/1 -0.01
0.2 + a5006/1 - a5007/1 -0.01
0.5 + a5006/1 - a5008/1 -0.20
1.0 + a5006/1 - a5009/1 -1.20
1.0 + a5006/1 - a5010/1 -5.20
1.0 + a5006/1 - a5011/1 -21.30
#Restraint HN=CH-H_trans angle
1.0 + a5106/1 - a5101/1 -23.30
1.0 + a5106/1 - a5102/1 -5.20
1.0 + a5106/1 - a5103/1 -1.10
0.5 + a5106/1 - a5104/1 -0.20
0.2 + a5106/1 - a5105/1 -0.01
0.2 + a5106/1 - a5107/1 -0.01
0.5 + a5106/1 - a5108/1 -0.20
1.0 + a5106/1 - a5109/1 -1.00
1.0 + a5106/1 - a5110/1 -4.70
1.0 + a5106/1 - a5111/1 -18.80
#Restraint H2C=CH-H angle
1.0 + a5206/1 - a5201/1 -18.90
1.0 + a5206/1 - a5202/1 -4.10
1.0 + a5206/1 - a5203/1 -0.90
0.5 + a5206/1 - a5204/1 -0.20
0.2 + a5206/1 - a5205/1 -0.01
0.2 + a5206/1 - a5207/1 -0.01
0.5 + a5206/1 - a5208/1 -0.20
1.0 + a5206/1 - a5209/1 -0.80
1.0 + a5206/1 - a5210/1 -3.60
1.0 + a5206/1 - a5211/1 -14.40
#Restraint H3C-CH2-CH3 angle
1.0 + a5306/1 - a5301/1 -33.80
1.0 + a5306/1 - a5302/1 -6.20
1.0 + a5306/1 - a5303/1 -1.20
0.5 + a5306/1 - a5304/1 -0.20
0.2 + a5306/1 - a5305/1 -0.03
0.2 + a5306/1 - a5307/1 -0.02
0.5 + a5306/1 - a5308/1 -0.20
1.0 + a5306/1 - a5309/1 -1.00
1.0 + a5306/1 - a5310/1 -4.50
1.0 + a5306/1 - a5311/1 -17.60
#Restraint H-CH2-H angle
1.0 + a5406/1 - a5401/1 -15.20
1.0 + a5406/1 - a5402/1 -3.40
1.0 + a5406/1 - a5403/1 -0.70
0.5 + a5406/1 - a5404/1 -0.10
0.2 + a5406/1 - a5405/1 -0.02
0.2 + a5406/1 - a5407/1 -0.02
0.5 + a5406/1 - a5408/1 -0.10
1.0 + a5406/1 - a5409/1 -0.70
1.0 + a5406/1 - a5410/1 -3.20
1.0 + a5406/1 - a5411/1 -12.90
#Restraint H-CH2-CH3 angle
1.0 + a5506/1 - a5501/1 -17.90
1.0 + a5506/1 - a5502/1 -4.00
1.0 + a5506/1 - a5503/1 -0.80
0.5 + a5506/1 - a5504/1 -0.20
0.2 + a5506/1 - a5505/1 -0.02
0.2 + a5506/1 - a5507/1 -0.02
0.5 + a5506/1 - a5508/1 -0.10
1.0 + a5506/1 - a5509/1 -0.80
1.0 + a5506/1 - a5510/1 -3.60
1.0 + a5506/1 - a5511/1 -14.80
#H-shift_RDX
1.0 + 2RDX_start/1 - 2RDX_end /1 -30.00
1.0 + rdx /1 - RDX_mH/2 - rdx_pH/2 -23.75
0.5 + rdx /1 - RDX_mH/1 -95.00
1.0 + rdx /1 - rdx_O/1 - o2_min/2 -15.00
#Restraint RDX_NO2-diss
2.0 + rdx /1 - RDX_b1_52/1 -1.43
1.0 + rdx /1 - RDX_b1_62/1 -4.66
1.0 + rdx /1 - RDX_b1_72/1 -8.81
1.0 + rdx /1 - RDX_b1_82/1 -13.33
2.0 + rdx /1 - RDX_b1_92/1 -18.02
2.0 + rdx /1 - RDX_b2_02/1 -22.77
2.0 + rdx /1 - RDX_b2_12/1 -27.58
2.0 + rdx /1 - RDX_b2_22/1 -32.27
2.0 + rdx /1 - RDX_b2_32/1 -36.73
2.0 + rdx /1 - RDX_b2_42/1 -40.64
2.0 + rdx /1 - RDX_b2_62/1 -38.21
2.0 + rdx /1 - RDX_b2_82/1 -38.21
#Restraint RDX_concerted dissociation
4.0 + rdx /1 - con_1/1 -27.00
4.0 + rdx /1 - con_3/1 -56.00
4.0 + rdx /1 - con_5/1 -64.00
4.0 + rdx /1 - con_6/1 -62.00
4.0 + rdx /1 - con_7/1 -58.00
4.0 + rdx /1 - con_8/1 -55.00
#General LM2_dissociation
10.0 + lm2 /1 - lm22 /1 -17.50
10.0 + lm2 /1 - lm23 /1 -22.50
10.0 + lm2 /1 - lm24 /1 5.00
10.0 + lm2 /1 - lm25 /1 25.00
10.0 + lm2 /1 - lm26 /1 35.30
10.0 + lm2 /1 - lm27 /1 40.00
3.0 + lm2 /1 - lm28 /1 42.80
#General LM2 formation
5.0 + lm2 /1 - lm29 /1 -5.00
2.0 + lm2 /1 - lm210/1 -20.50
5.0 + lm2 /1 - lm211/1 -15.00
10.0 + lm2 /1 - lm212/1 -2.00
10.0 + lm2 /1 - lm213/1 8.30
10.0 + lm2 /1 - lm214/1 9.00
#Restraint NO2 conjugation (I)
0.5 + coj1 /1 - coj2 /1 -0.13
0.5 + coj1 /1 - coj3 /1 -0.52
0.5 + coj1 /1 - coj4 /1 -1.20
1.0 + coj1 /1 - coj5 /1 -2.12
2.5 + coj1 /1 - coj6 /1 -3.31
2.5 + coj1 /1 - coj7 /1 -4.79
2.5 + coj1 /1 - coj8 /1 -6.55
#General RDX-related energies
0.5 + rdx /3 - mn /1 -15.30
2.50 + rdx /1 - rdr_rdx5/1 - no2_min /1 -39.32
0.25 + rdx /1 - RDX_mNO2 /1 -43.32
1.0 + rdx /1 - EEEconf /1 -4.70
0.5 + rdx /1 - rdx_confII /1 -0.30
2.0 + rdr_rdx5 /1 - rdro_rdx6 /1 -13.50
5.0 + rdr_rdx5 /1 - int176_rdx7 /1 -10.50
2.0 + rdr_rdx5 /1 - int149_rdx8 /1 - hcn_min /1 -4.70
2.0 + rdr_rdx5 /1 - rdx9 /1 - hcn_min /1 -25.50
8.0 + rdr_rdx5 /1 - int130_rdx10/1 - no2_min /1 30.20
1.0 + rdx /1 - int175_rdx4 /1 - hono /1 12.50
2.0 + rdx /1 - int128_rdx13/1 - hono /1 - hono /1 21.00
1.0 + rdx /1 - TAZ_rdx11/1 - hono /1 - hono /1 - hono /1 48.40
2.0 + rdx /1 - rdx12/1 -10.00
0.5 + TAZ_rdx11 /3 - hcn_min/1 -16.90
#General mn-related energies
2.0 + mn /1 - mn2 /1 - no2_min /1 -35.90
10.0 + mn /1 - hcn_min /1 - hono /1 23.90
2.0 + mn /1 - n2o_min /1 - h2co_min /1 39.60
2.0 + mn /1 - lm2 /1 -9.20
#Genenal no2-related energies
1.0 + no2_min/1 + no2_min/1 - n2o4/1 15.06
1.0 + no2_min /1 + no2_min/1 - ONO_ONO/1 -23.03
1.0 + hono /1 - hno2 /1 -7.90
1.0 + no2_min /1 + o2_min /2 - no3_min/1 -8.60
1.0 + no2_min /1 - o2_min /2 - no_min/1 -16.30
1.0 + hno2 /1 - no2_min /1 - H2/2 -18.79
1.0 + hno2 /1 - hno_min /1 - o2_min/2 -38.31
1.0 + hno2 /1 + hno2/1 - no2_min /1 - nohoh/1 -23.85
1.0 + no2_min /1 + no2_min/1 - no_min /1 -no_min/1 - o2_min/1 -34.01
1.0 + no2_min /1 + nn_min/1 - no_min /1 - n2o_min/1 -31.44
1.0 + no2_min /1 - nn_min/2 - o2_min /1 3.80
1.0 + no2_min /1 + no2_min/1 - ONO_NO2 /1 2.76
1.0 + no2_min /1 + no_min/1 - ONONO /1 4.62
2.0 + no_min /1 + no_min/1 - o2_min /1 - nn_min/1 41.60
#Restraint O-N-O_NO2 angle bending in NO2 radical
2.0 + no2_min/1 - no2_a180/1 -36.80
2.0 + no2_min/1 - no2_a175/1 -35.10
2.0 + no2_min/1 - no2_a170/1 -30.70
2.0 + no2_min/1 - no2_a165/1 -24.90
2.0 + no2_min/1 - no2_a160/1 -18.60
2.0 + no2_min/1 - no2_a155/1 -12.80
2.0 + no2_min/1 - no2_a150/1 -7.70
2.0 + no2_min/1 - no2_a145/1 -3.70
2.0 + no2_min/1 - no2_a140/1 -1.10
2.0 + no2_min/1 - no2_a135/1 -0.01
2.0 + no2_min/1 - no2_a130/1 -0.70
2.0 + no2_min/1 - no2_a125/1 -3.30
2.0 + no2_min/1 - no2_a120/1 -8.00
2.0 + no2_min/1 - no2_a115/1 -15.20
3.0 + no2_min/1 - no2_a110/1 -25.10
4.0 + no2_min/1 - no2_a105/1 -38.10
#General RDX_triplet
3.0 + rdx /1 - Trip41 /1 -41.00
50.0 + rdx /1 - Trip82 /1 -82.00
#General RDX_newpathway
4.0 + rdx /1 - RDX_CNd /1 -50.00
2.5 + rdx /1 - INT2 /1 -35.00
2.5 + rdx /1 - INT5 /1 -2.50
4.0 + rdx /1 - RDX_7_ring /1 -60.0
2.5 + RDX_CNd /1 - INT2 /1 15.0
2.5 + rdx /1 - INT7 /1 - n2o_min /1 -11.0
# 1.5 + INT2 /1 - INT7 /1 - n2o_min /1 24.0
2.5 + rdx /1 - INT8 /1 - n2o_min /1 - no2_min /1 -23.0
5.0 + rdx /1 - INT9 /1 - n2o_min /1 - no2_min /1 - hcn_min /1 -23.0
2.5 + rdx /1 - INT10 /1 -n2o_min /1 -hono /1 9.1
2.5 + rdx /1 - INT16 /1 -n2o_min /1 -hono /1 -hono /1 37.8
5.0 + rdx/1 - Fragments/1 -5.4
#Restraint H3C-NO2 dissociation
10.0 + CNbond_min/1 - CNbond1_2/1 -43.0
10.0 + CNbond_min/1 - CNbont2_7/1 -61.3
1.5 + CNbond_min/1 - CNbont5_8/1 -60.94
#Restraint H3C-ONO dissociation in H3C-ONO
40.0 + CObond_min/1 - CObond1_0/1 -175.438757
10.0 + CObond_min/1 - CObont2_4/1 -65.523249
#Restraint H3CO-NO dissociation in H3CO-NO
25.0 + ONbond_min/1 - ONbond0_9/1 -199.219900
10.0 + ONbond_min/1 - ONbont2_4/1 -43.938862
#Restraint H3C-N-O2 ang dissociation in H3C-NO2
4.0 + CNOang_min/1 - CNOang87/1 -33.8505962192
#Restraint H2C=NH_torsion angle
2.5 + t0101/1 - t0102/1 -6.60
2.5 + t0101/1 - t0103/1 -25.20
2.5 + t0101/1 - t0104/1 -29.30
#Restraint HN=NH_torsion
7.5 + t0201/1 - t0202/1 -9.75
7.5 + t0201/1 - t0203/1 -37.33
7.5 + t0201/1 - t0204/1 -38.41
7.5 + t0201/1 - t0205/1 -34.99
7.5 + t0201/1 - t0206/1 -13.16
2.5 + t0201/1 - t0207/1 -5.74
#Restraint H3C-NH2_torsion angle
0.3 + t0301/1 - t0302/1 -0.95
0.3 + t0301/1 - t0303/1 -2.17
#Restraint H3C-OH_torsion angle
0.3 + t0401/1 - t0402/1 -0.66
0.3 + t0401/1 - t0403/1 -1.36
#Restraint H-N-N-H_torsion
2.0 + t0504/1 - t0501/1 -1.70
2.0 + t0504/1 - t0502/1 -3.00
2.0 + t0504/1 - t0503/1 -1.20
2.0 + t0504/1 - t0505/1 -2.30
2.0 + t0504/1 - t0506/1 -7.50
2.0 + t0504/1 - t0507/1 -9.70
2.0 + t0504/1 - t0508/1 -6.30
2.0 + t0504/1 - t0509/1 -1.70
2.0 + t0504/1 - t0510/1 -0.08
2.0 + t0504/1 - t0511/1 -1.70
2.0 + t0504/1 - t0512/1 -3.30
#Restraint H-O-O-H_torsion angle06
2.0 + t0603/1 - t0601/1 -0.70
2.0 + t0603/1 - t0602/1 -0.40
2.0 + t0603/1 - t0604/1 -0.70
2.0 + t0603/1 - t0605/1 -3.30
2.0 + t0603/1 - t0606/1 -6.70
2.0 + t0603/1 - t0607/1 -8.40
#Restraint H-N-O-H_torsion angle07
2.0 + t0703/1 - t0701/1 -3.00
2.0 + t0703/1 - t0702/1 -0.70
2.0 + t0703/1 - t0704/1 -1.50
2.0 + t0703/1 - t0705/1 -4.40
2.0 + t0703/1 - t0706/1 -7.20
2.0 + t0703/1 - t0707/1 -7.80
2.0 + t0703/1 - t0708/1 -6.30
2.0 + t0703/1 - t0709/1 -5.30
2.0 + t0703/1 - t0710/1 -6.70
2.0 + t0703/1 - t0711/1 -7.90
2.0 + t0703/1 - t0712/1 -6.10
#Restraint H2N-HC=O_torsion angle08
2.0 + t0801/1 - t0802/1 -1.30
2.0 + t0801/1 - t0803/1 -7.00
1.5 + t0801/1 - t0804/1 -14.90
1.0 + t0801/1 - t0805/1 -19.90
5.0 + t0801/1 - t0806/1 -15.40
5.0 + t0801/1 - t0807/1 -7.10
#Restraint C_N_C_O_torsion angle09
2.0 + t0901/1 - t0902/1 -2.90
2.0 + t0901/1 - t0903/1 -11.00
2.0 + t0901/1 - t0904/1 -17.30
2.0 + t0901/1 - t0905/1 -8.50
2.0 + t0901/1 - t0906/1 -2.10
2.0 + t0901/1 - t0907/1 -0.00
#Restraint O-C-N-H_torsion angle10
2.0 + t1008/1 - t1001/1 -5.20
2.0 + t1008/1 - t1002/1 -5.80
2.0 + t1008/1 - t1003/1 -5.30
2.0 + t1008/1 - t1004/1 -5.20
2.0 + t1008/1 - t1005/1 -3.60
2.0 + t1008/1 - t1006/1 -5.30
2.0 + t1008/1 - t1007/1 -1.80
2.0 + t1008/1 - t1009/1 -2.10
2.0 + t1008/1 - t1010/1 -5.60
2.0 + t1008/1 - t1011/1 -6.30
2.0 + t1008/1 - t1012/1 -5.10
#General Nitromethane
2.0 + nmeth /1 - H3CONO /1 -3.50
1.0 + nmeth /1 - H2CNOOH /1 -14.70
2.5 + nmeth /1 - nmeth_3ring /1 -34.1
7.5 + nmeth /1 - HCNO_H2O /1 -24.3
2.5 + nmeth /1 - H3CNO /1 - o2_min/2 -35.7
1.0 + nmeth_h2o_min /1 - H2CNOOH_H2O /1 -7.5
1.0 + nmeth_h2o_min /1 - HOCH2NOHOH /1 -14.4
1.0 + nmeth_h2o_min /1 - H2COHNO_H2O /1 2.1
1.0 + nmeth_nh3_min /1 - H2CNOOH_NH3 /1 -7.0
1.0 + nmeth_nh3_min /1 - H2NCH2NOHOH /1 -10.3
1.0 + nmeth_nh3_min /1 - H2NCOHNO_H2O /1 -0.6
25.0 + nmeth /1 - nmeth_ts /1 -65.7
0.50 + nmeth /1 - nmeth_rad /2 -nmeth_Hrad/2 -28.0
#Restraint H-shift_nmeth barrier
10.0 + nmeth_H_1 /1 - nmeth_H_2 /1 -5.0
10.0 + nmeth_H_1 /1 - nmeth_H_3 /1 -10.0
10.0 + nmeth_H_1 /1 - nmeth_H_4 /1 -25.0
10.0 + nmeth_H_1 /1 - nmeth_H_5 /1 -40.0
8.0 + nmeth_H_1 /1 - nmeth_H_6 /1 -50.0
2.5 + nmeth_H_1 /1 - nmeth_H_7 /1 -65.0
2.5 + nmeth_H_1 /1 - nmeth_H_8 /1 -65.0
10.0 + nmeth_H_1 /1 - nmeth_H_9 /1 -35.0
10.0 + nmeth_H_1 /1 - nmeth_H_10/1 -25.0
10.0 + nmeth_H_1 /1 - nmeth_H_11 /1 -14.7
#Restraint H-shift_h2o_nmeth barrier
20.0 + nmeth_h2o_min /1 - nmeth_h2o_2 /1 -5.0
#Restraint H-shift_nh3_nmeth Nitromethane NH3-assisted H-shift barrier
1.5 + nmeth_nh3_min /1 - nmeth_nh3_14 /1 -32.0
#Restraint H-shift_h2o_nmeth_step2 Nitromethane H2O-assisted H-shift barrier;2nd
step
2.5 + nmeth_h2o_min /1 - nmeth_h2oII_1 /1 -8.0
2.50 + nmeth_h2o_min /1 - nmeth_h2oI_ts /1 -39.4
2.50 + nmeth_h2o_min /1 - nmeth_h2oII_ts /1 -53.4
2.50 + nmeth_h2o_min /1 - nmeth_h2oIII_ts /1 -59.5
#1.00 + nmeth_nh3_min /1 - nmeth_nh3I_ts /1 -14.5
2.50 + nmeth_nh3_min /1 - nmeth_nh3II_ts /1 -48.0
2.50 + nmeth_nh3_min /1 - nmeth_nh3III_ts /1 -49.3
#General HMX data
# 2.00 + HMX_opt /1 - HMX_mNO2 /1 - no2_min/1 -39.8
# 2.00 + HMX_opt /1 - HMX_mHONO /1 - hono /1 -4.0
25.00 + HMX_opt /1 - HMX_conc_2_1 /1 -100.0
20.00 + HMX_opt /4 - mn/1 -10.0
#Restraint PETN_O-N bond dissociation
10.00 + PETN_opt /1 - PETN_b1_03 /1 -100.3
5.00 + PETN_opt /1 - PETN_b1_13 /1 -40.3
2.50 + PETN_opt /1 - PETN_b1_23 /1 -13.0
1.00 + PETN_opt /1 - PETN_b1_33 /1 -2.4
1.00 + PETN_opt /1 - PETN_b1_43 /1 -0.01
1.00 + PETN_opt /1 - PETN_b1_63 /1 -5.0
1.00 + PETN_opt /1 - PETN_b1_73 /1 -9.6
1.00 + PETN_opt /1 - PETN_b1_83 /1 -14.9
0.50 + PETN_opt /1 - PETN_b1_93 /1 -20.4
0.50 + PETN_opt /1 - PETN_b2_03 /1 -25.9
0.50 + PETN_opt /1 - PETN_b2_13 /1 -31.4
0.50 + PETN_opt /1 - PETN_b2_23 /1 -35.8
2.00 + PETN_opt /1 - PETN_b2_33 /1 -41.5
4.00 + PETN_opt /1 - PETN_b2_43 /1 -43.1
4.00 + PETN_opt /1 - PETN_b4_03 /1 -41.5
0.50 + PETN_opt /1 - PETN_b8_03 /1 -41.5
#Restraint PETN_mNO2-H2CO-dissociation
1.00 + PETN_mNO2_opt /1 - PETN_mNO2_b1_58 /1 -0.01
#General PETN_hono vs. PETN-HONO
1.00 + PETN_opt /1 - PETN_NO3_8_00 /1 -80.0
1.00 + PETN_opt /1 - PETN_mHONO_opt /1 14.3
1.00 + PETN_opt /1 - PETN_HshiftII_opt /1 10.7
#Restraint C-N_TATB bond dissociation
10.00 + TATB_opt /1 - TATB_b1_03 /1 -128.8
5.00 + TATB_opt /1 - TATB_b1_13 /1 -55.7
2.50 + TATB_opt /1 - TATB_b1_23 /1 -19.2
1.00 + TATB_opt /1 - TATB_b1_33 /1 -3.8
1.00 + TATB_opt /1 - TATB_b1_43 /1 -0.01
1.00 + TATB_opt /1 - TATB_b1_63 /1 -7.70
1.00 + TATB_opt /1 - TATB_b1_83 /1 -21.30
1.00 + TATB_opt /1 - TATB_b2_03 /1 -34.80
1.00 + TATB_opt /1 - TATB_b2_23 /1 -47.00
5.00 + TATB_opt /1 - TATB_b2_43 /1 -58.00
0.50 + TATB_opt /1 - TATB_b8_03 /1 -72.80
#Restraint H-shift_TATB
2.50 + TATB_opt /1 - TATB_Hshift_b1_0 /1 -0.01
2.00 + TATB_Hshift_b1_0 /1 - TATB_HshiftII_b1_0 /1 -18.6
#General TATB-HONO
5.00 + TATB_opt /1 - TATB_mHONO_opt /1 -41.4
#Volume PETN_I_eos equation of state
1.00 + PETN_I_opt /1 - PETN_I_v105 /1 -0.37
1.00 + PETN_I_opt /1 - PETN_I_v1025 /1 -0.12
1.00 + PETN_I_opt /1 - PETN_I_v98 /1 -0.61
1.00 + PETN_I_opt /1 - PETN_I_v95 /1 -2.68
1.00 + PETN_I_opt /1 - PETN_I_v90 /1 -9.61
1.00 + PETN_I_opt /1 - PETN_I_v85 /1 -22.29
1.00 + PETN_I_opt /1 - PETN_I_v80 /1 -46.92
1.00 + PETN_I_opt /1 - PETN_I_v75 /1 -88.04
1.00 + PETN_I_opt /1 - PETN_I_v70 /1 -151.88
#Volume RDX_eos equation of state (guesses)
0.25 + RDX_0 /8 - RDX_e20 /8 -2.0
0.25 + RDX_0 /8 - RDX_e15 /8 -1.5
0.25 + RDX_0 /8 - RDX_e10 /8 -1.0
0.25 + RDX_0 /8 - RDX_e5 /8 -0.5
0.25 + RDX_0 /8 - RDX_c5 /8 -0.5
0.50 + RDX_0 /8 - RDX_c10 /8 -1.0
(f6.2,5(1x,a1,3x,a5,1x,i3),f10.4)
# General Bond_energies
2.0 + hcn_min /1 - hc_frag/1 - N1/1 -225.7
2.0 + h2cnh_min /1 - h2c_frag/1 - hn_frag/1 -160.2
2.0 + h3cnh2_min /1 - h3c_frag/1 - h2n_frag/1 -86.8
2.0 + co_min /1 - C1/1 - O1/1 -253.6
2.0 + h2co_min /1 - h2c_frag/1 - O1/1 -180.0
2.0 + h3coh_min /1 - h3c_frag/1 - ho_frag/1 -92.5
2.0 + nn_min /1 - N1/1 - N1/1 -224.7
2.0 + hnnh_min /1 - hn_frag/1 - hn_frag/1 -123.8
1.0 + h2nnh2_min /1 - h2n_frag/1 - h2n_frag/1 -68.8
2.0 + hno_min/1 - hn_frag/1 - O1/1 -116.5
2.0 + h2noh_min/1 - h2n_frag/1 - ho_frag/1 -65.3
2.0 + o2_min/1 - O1/1 - O1/1 -121.1
2.0 + h2o2_min/1 - ho_frag/1 - ho_frag/1 -47.8
2.0 + h2o_min/1 - ho_frag/1 - H1/1 -121.7
2.5 + h2o2_min/1 - hoo_frag/1 - H1/1 -88.3
2.5 + h3coh_min /1 - h3co_frag/1 - H1/1 -107.0
2.5 + ch3cooh_min /1 - ch3coo_frag/1 - H1/1 -110.9
2.0 + nh3_min/1 - h2n_frag/1 - H1/1 -113.0
2.0 + H2/1 - H1/1 - H1/1 -110.0
# General reaction_energies
2.5 + H2/1 + o2_min/2 - h2o_min/1 58.8
2.5 + h3coh_min/1 + o2_min/1 - hcooh_min/1 - h2o_min/1 94.6
5.0 + co_min/1 + o2_min/2 - co2_min/1 70.7
5.0 + co_min/1 + h2o_min/1 - co2_min/1 - H2/1 11.9
2.5 + nn_min/2 + H2/1 + H2/2 - nh3_min/1 21.0
2.5 + hcooh_min/1 + nh3_min/1 - formamide/1 - h2o_min/1 1.6
5.0 + ozone_o/1 + O1/1 - o2_min/1 - o2_min/1 107.8
25.0 + ozone_o/1 + O1/1 - o4_min/1 46.1
1.0 + CH3OH_allyl/1 - CH3OH_allyl2/1 35.0
2.0 + O_CH3_1_opt/1 + h3c_frag/1 - O_CH3_2_opt/1 41.4
1.0 + O_CH3_2_opt/1 + h3c_frag/1 - O_CH3_3_opt/1 2.1
4.0 + O_CH3_3_opt/1 + h3c_frag/1 - O_CH3_4_opt/1 -48.2
0.75 + HNN_opt /1 - nn_min/1 -2.85
1.25 + HCO_opt /1 - co_min/1 -24.02
0.75 + HCNH_opt /1 - hcn_min/1 -26.38
1.5 + H2CNN_opt /1 - H2C_NN_opt/1 -42.07
1.5 + H3CNN_opt /1 - H3C_NN_opt/1 9.32
1.5 + ONN_opt /1 - O_NN_opt/1 -46.28
1.5 + HONN_opt /1 - HO_NN_opt/1 19.53
1.5 + H3COO_opt /1 - H3C_OO_opt/1 -38.72
1.5 + H2COO_opt /1 - H2C_OO_opt/1 -70.47
1.5 + HCCHOH_opt /1 - HCCH_OH_opt/1 -39.09
1.5 + HCCHNH2_opt /1 - HCCH_NH2_opt/1 -30.68
2.0 + H2CCNH_opt /1 - HCCH_NH_opt/1 -102.17
2.0 + HCCHO_opt /1 - HCCH_O_opt/1 -66.43
2.5 + hno_min/1 - noh_min/1 -40.91
#Restraint TATP_reaction_pathway
1.0 + TATP/1 - TATP_TS1_2/1 -31.33
1.0 + TATP/1 - TATP_TS1_3/1 -31.33
1.0 + TATP/1 - TATP_TS1_4/1 -31.33
1.0 + TATP/1 - TATP_TS1_5/1 -31.33
5.0 + TATP/1 - TATP_TS1_6/1 -31.33
5.0 + TATP/1 - TATP_TS1_8/1 -31.33
2.0 + TATP/1 - TATP_TS1/1 -31.33
2.0 + TATP/1 - TATP_INT1/1 -28.14
10.0 + TATP/1 - TATP_TS2_4/1 -34.04
1.5 + TATP/1 - TATP_TS2_5/1 -34.04
1.0 + TATP/1 - TATP_TS2_6/1 -34.04
10.0 + TATP/1 - TATP_TS2_7/1 -34.04
25.0 + TATP/1 - TATP_TS2_8/1 -34.04
2.5 + TATP/1 - TATP_COMPL1/1 -9.43
2.5 + TATP/1 - TMPO_Acetone/1 -0.25
25.0 + TATP/1 - TATP_TS1D/1 -37.70
#TMPO
1.5 + TMPO/1 - TMPO_open/1 -9.00
10.0 + TMPO/1 - TMPO_TS3_2/1 -34.99
3.0 + TMPO/1 - TMPO_TS3_3/1 -34.99
2.5 + TMPO/1 - TMPO_TS3_4/1 -34.99
25.0 + TMPO/1 - TMPO_TS3_5/1 -34.99
5.0 + TMPO/1 - INT2_Acetone/1 -6.26
10.0 + TMPO_INT2/1 - TATP_TS4_4/1 -11.59
2.5 + TMPO_INT2/1 - TATP_TS4_5/1 -11.59
1.5 + TMPO_INT2/1 - TATP_TS4_6/1 -11.59
20.0 + TMPO_INT2/1 - TATP_TS4_7/1 -11.59
2.5 + TMPO_INT2/1 - Acetone_ozone/1 6.79
2.5 + TMPO_INT2/1 - MBBrad_O2/1 5.18
2.5 + TMPO_INT2/1 - INT2_TS5_3/1 -1.00
2.5 + TMPO_INT2/1 - INT2_TS5_4/1 -1.00
2.5 + TMPO_INT2/1 - INT2_TS5_5/1 -1.00
2.5 + TMPO_INT2/1 - INT2_TS5_6/1 -1.00
2.5 + TMPO_INT2/1 - INT2_TS5_7/1 -1.00
2.5 + TMPO_INT2/1 - INT2_TS5_8/1 -1.00
2.5 + TMPO/1 - TATP_TS6/1 -27.98
2.0 + TMPO/1 - Acetone_O2_DMCOO/1 -15.26
2.5 + DMCOO/1 - TS7_3 /1 -21.84
2.5 + DMCOO/1 - TS7_4 /1 -21.84
25.0 + DMCOO/1 - TS7_5 /1 -21.84
2.5 + DMCOO/1 - DMDIOX/1 18.20
2.5 + DMCOO/1 - MBOBRAD/1 5.45
1.25 + DMDIOX/1 - MBOBRAD/1 -12.75
2.5 + DMCOO/1 - Methylacetate/1 92.78
2.5 + DMCOO/1 - Ethane_CO2/1 109.00
(f6.2,5(1x,a1,3x,a5,1x,i3),f10.4)
#H2O + H2O --> OH + H3O
25.0 + h2o_min/1 - OH4/1 -40.8
25.0 + h2o_min/1 - OH3/1 -24.0
2.5 + h2o_min/1 + h2o_min/1 - OH/1 - OH3/1 -144.8
#NH3 + NH3 --> NH2 + NH4
25.0 + nh3_min/1 - NH4/1 -16.4
2.5 + nh3_min/1 + nh3_min/1 - NH2/1 - NH4/1 -129.7
#Im-OH --> H-Im-O hydrogen shift ; N--O distance 2.70 A
2.5 + zwitter1 /1 - zwitter2/1 -4.82
2.5 + zwitter1 /1 - zwitter3/1 -17.21
2.5 + zwitter1 /1 - zwitter4/1 -27.71
2.5 + zwitter1 /1 - zwitter5/1 -34.93
2.0 + zwitter1 /1 - zwitter6/1 -41.12
2.5 + zwitterII_1 /1 - zwitterII_2/1 -5.15
2.5 + zwitterIII_1 /1 - zwitterIII_2/1 -6.11
#Im-COOH --> H-Im-COO hydrogen shift
2.5 + im_carboxy1 /1 - im_carboxy2/1 -2.94
#Hydrogen bonds
0.75 + H2O_NH3h1 /1 - H2O_NH3h2 /1 -7.92
0.75 + NH3_NH3h1 /1 - NH3_NH3h2 /1 -4.10
0.75 + H2O_H2OIh1 /1 - H2O_H2OIh2 /1 -7.25
0.75 + H2O_H2OIIh1 /1 - H2O_H2OIIh2 /1 -4.51
0.75 + H2O_CH3OHh1 /1 - H2O_CH3OHh2 /1 -7.17
0.75 + H2O_CH3NH2h1 /1 - H2O_CH3NH2h2 /1 -8.39
0.75 + H2O_CH2NHh1 /1 - H2O_CH2NHh2 /1 -6.67
0.75 + H2O_phenolh1 /1 - H2O_phenolh2 /1 -4.27
0.75 + CH3OH_CH3OHh1 /1 - CH3OH_CH3OHh2 /1 -7.16
1.70 + phenol_H2Oh1 /1 - phenol_H2Oh2 /1 -9.28
1.70 + H2O_HCOOHh1 /1 - H2O_HCOOHh2 /1 -11.53
0.75 + H2O_H2Sh1 /1 - H2O_H2Sh2 /1 -2.63
0.75 + H2O_CH3SHh1 /1 - H2O_CH3SHh2 /1 -4.70
0.75 + H2O_H2COh1 /1 - H2O_H2COh2 /1 -5.92
0.75 + CH3OH_H2Oh1 /1 - CH3OH_H2Oh2 /1 -7.40
0.75 + CH3OH_NH3h1 /1 - CH3OH_NH3h2 /1 -8.62
0.75 + CH3OH_CH3NH2h1 /1 - CH3OH_CH3NH2h2 /1 -8.80
0.75 + CH3OH_CH2NHh1 /1 - CH3OH_CH2NHh2 /1 -6.90
0.75 + CH3OH_CH3SHh1 /1 - CH3OH_CH3SHh2 /1 -5.30
0.75 + CH3OH_phenolh1 /1 - CH3OH_phenolh2 /1 -4.55
0.75 + CH3OH_H2COh1 /1 - CH3OH_H2COh2 /1 -5.93
5.00 + CH3OH_HCOOHh1 /1 - CH3OH_HCOOHh2 /1 -10.00
0.75 + NH3_CH3NH2h1 /1 - NH3_CH3NH2h2 /1 -4.38
0.75 + NH3_CH2NHh1 /1 - NH3_CH2NHh2 /1 -4.61
0.75 + NH3_H2COh1 /1 - NH3_H2COh2 /1 -4.64
0.75 + CH3NH2_NH3h1 /1 - CH3NH2_NH3h2 /1 -4.12
0.75 + CH2NH_NH3h1 /1 - CH2NH_NH3h2 /1 -4.12
0.75 + CH2NH_CH2NHh1 /1 - CH2NH_CH2NHh2 /1 -4.06
0.75 + H2S_H2Oh1 /1 - H2S_H2Oh2 /1 -4.47
0.75 + H2S_NH3h1 /1 - H2S_NH3h2 /1 -5.58
0.70 + phenol_CH3OHh1 /1 - phenol_CH3OHh2 /1 -4.55
#Restraint O-N-N-C_torsion barrier in DMNA
5.0 + DMNA_opt /1 - DMNA_t_000 /1 -1.33
5.0 + DMNA_opt /1 - DMNA_t_m020 /1 -0.001
5.0 + DMNA_opt /1 - DMNA_t_m040 /1 -1.16
5.0 + DMNA_opt /1 - DMNA_t_m060 /1 -3.67
5.0 + DMNA_opt /1 - DMNA_t_m080 /1 -6.72
1.0 + DMNA_opt /1 - DMNA_t_m100 /1 -9.37
0.25 + DMNA_opt /1 - DMNA_t_m120 /1 -10.49
1.0 + DMNA_opt /1 - DMNA_t_m140 /1 -9.30
5.0 + DMNA_opt /1 - DMNA_t_m160 /1 -5.87
5.0 + DMNA_opt /1 - DMNA_t_m180 /1 -1.23
#NH2 additions to N_NH2_x
4.0 + N_NH2_3 /1 - N_NH2_1 /1 - h2n_frag/1 - h2n_frag/1 -98.7
4.0 + N_NH2_3 /1 - N_NH2_2 /1 - h2n_frag/1 -47.2
1.5 + N_NH2_3 /1 - N_NH2_4 /1 + h2n_frag/1 -48.4
10.0 + N_NH2_3 /1 - N_NH2_5 /1 + h2n_frag/1 + h2n_frag/1 -63.80
20.0 + N_NH2_3 /1 - N_NH2_6 /1 + h2n_frag/1 + h2n_frag/1 + h2n_frag/1 -106.21
#from Yi
#Restraint HONO_dissociation
5.0 + OH_HONO /1 + NO_HONO /1 - HONO_OPT /1 50.8
5.0 + HONO_1.2 /1 - HONO_OPT /1 18.4
5.0 + HONO_1.3 /1 - HONO_OPT /1 4.6
5.0 + HONO_1.4 /1 - HONO_OPT /1 0.4
5.0 + HONO_1.5 /1 - HONO_OPT /1 0.9
5.0 + HONO_1.6 /1 - HONO_OPT /1 3.7
5.0 + HONO_1.7 /1 - HONO_OPT /1 7.9
5.0 + HONO_1.8 /1 - HONO_OPT /1 13.0
5.0 + HONO_1.9 /1 - HONO_OPT /1 18.6
#Restraint HONO_rotation (H-O-N-O dihedral angle)
5.0 + HONO_phi20 /1 - HONO_phi0 /1 1.7
5.0 + HONO_phi40 /1 - HONO_phi0 /1 5.8
5.0 + HONO_phi60 /1 - HONO_phi0 /1 10.3
5.0 + HONO_phi80 /1 - HONO_phi0 /1 13.0
5.0 + HONO_phi100 /1 - HONO_phi0 /1 12.6
5.0 + HONO_phi120 /1 - HONO_phi0 /1 9.4
5.0 + HONO_phi140 /1 - HONO_phi0 /1 5.1
5.0 + HONO_phi160 /1 - HONO_phi0 /1 1.6
5.0 + HONO_phi180 /1 - HONO_phi0 /1 0.2
#Water formation in RDX (OH involved)
5.0 + RDX_H /1 + H2O_RDX /1 - RDX_OPT /1 - OH_HONO /1 -27.2
5.0 + RDX_INT175_HofCH2 /1 + H2O_RDX /1 - RDX_INT175 /1 - OH_HONO /1
-35.5
5.0 + RDX_INT175 /1 + H2O_RDX /1 - RDR /1 - OH_HONO /1 -89.6
5.0 + MNH_HofNH /1 + H2O_RDX /1 - MNH /1 - OH_HONO /1 -68.7
5.0 + HCN /1 + H2O_RDX /1 - H2CN /1 - OH_HONO /1 -85.1
#Water formation in RDX (HONO involved)
5.0 + RDX_NO /1 + H2O_RDX /1 - RDX_OPT /1 - HONO_OPT /1 14.4
5.0 + RDR_NObN /1 + H2O_RDX /1 - RDR /1 - HONO_OPT /1 -19.4
5.0 + INT175_NObC_HofCH2 /1 + H2O_RDX /1 - RDX_INT175 /1 - HONO_OPT /1
1.9
5.0 + INT175_NObC_HofCH /1 + H2O_RDX /1 - RDX_INT175 /1 - HONO_OPT /1
8.5
#N2 formation in RDX
5.0 + H2CO /1 + N2 /1 - H2CN2O /1 -75.8
5.0 + H2CNO /1 + N2 /1 - H2CN /1 - N2O /1 -39.1
5.0 + H2CO /1 + N2 /1 - H2CN /1 - NO_HONO /1 -98.1
#Water formation 2 in RDX
#1.0 + RDX_OH /1 + H2O_RDX /1 - RDR /1 - HONO /1 -18.61
#Restraint nitramide_rotation (H-N-N-O dihedral angle)
5.0 + nitramide_phi10 /1 - nitramide_phi0 /1 -0.96
5.0 + nitramide_phi60 /1 - nitramide_phi0 /1 0.99
#5.0 + nitramide_phi190 /1 - nitramide_phi0 /1 -1.20
#5.0 + nitramide_phi230 /1 - nitramide_phi0 /1 0.01
#from Sergey and Smith
#Anilin C-N and N-H bond energies
2.0 + anilin /1 - anil_mh /1 - H1 /1 -94.0
2.0 + anil_mh /1 - anil_mnh2 /1 - NH /1 -107.3
2.0 + anil_mh /1 - anil_n_trip /1 - H1 /1 -93.4
2.0 + anil_n_trip /1 - anil_mnh2 /1 - N1 /1 -100.5
1.0 + anilin /1 - anil_mnh2 /1 - nh2_f /1 -103.0
#O dissociation from TATB (from Wu,Fried: JPCa,104,6447)
1.0 + TATB_opt /1 - t-no /1 - O1 /1 -89.5
#H dissociation from TATB (from Wu,Fried: JPCa,104,6447)
1.0 + TATB_opt /1 - t-nh /1 - H1 /1 -107.8
2.0 + TATB_opt /1 - t-mnh2 /1 - nh2_f /1 -111.0
#TATB NO2 dissociation (Smith)
2.0 + TATB_opt /1 - t-mono /1 - no2_min /1 -70.8
2.0 + TATB_opt /1 - t-no-mono /1 - no2_min /1 - O1 /1 -152.8
#HONO dissociation from TATB
1.0 + TATB_opt /1 - t-nh-mnooh /1 - hono /1 -103.1
#H shift to C
1.0 + TATB_opt /1 - t-2nh-ch-mnooh /1 - hono /1 -89.4
#5ring-H_H2O
1.0 + TATB_opt /1 - t-nh-nonh /1 - h2o_min /1 -36.2
#furazan
1.0 + TATB_opt /1 - furazan /1 - h2o_min /1 -9.6
#t-nh-nh-t-no
1.0 + TATB_opt /1 - t-nh-nh-t-no /2 - h2o_min /2 -26.9
#OH transfer
1.0 + TATB_opt /1 - t-nh-no /2 - t-nh /2 - h2o_min /2 -37.15
#TATB reaction energies
2.0 + TATB_opt /1 - t-nh-no /1 - OH /1 -79.2
2.0 + TATB_opt /1 - t-nh-nooh /1 -36.0
2.0 + TATB_opt /1 + TATB_opt /1 - t-nh /1 - t-nooh /1 -66.6
2.0 + TATB_opt /1 - t-nhoh-no /1 -21.1
2.0 + TATB_opt /1 - t-n-no /1 - h2o_min /1 -30.7
2.0 + TATB_opt /1 - t-nhoh-no-ono /1 -26.1
2.0 + TATB_opt /1 - t-nhoh-no-o /1 - nomol /1 -22.1
2.0 + TATB_opt /1 - t-n-no-o /1 - nomol /1 - h2o_min /1 -46.0
2.0 + TATB_opt /1 - t-nh-noohb /1 -46.3
2.0 + TATB_opt /1 + no2_min /1 - t-ononh2 /1 -46.9
2.0 + TATB_opt /1 - t-ono /1 0.2
2.0 + TATB_opt /1 - t-o /1 - nomol /1 1.3
2.0 + t-o /1 - t-o-nh /1 - H1 /1 -92.5
#FOX7 N-O, N-H and C-N bond energies
2.0 + fox7/1 - f7-mono/1 - no2_min/1 -66.7
#Restraint H-C-O-N_mnitrate angel in methyl nitrate
2.5 + mnitr_t0 /1 - mnitr_t20 /1 -0.66
2.5 + mnitr_t0 /1 - mnitr_t40 /1 -1.94
2.5 + mnitr_t0 /1 - mnitr_t60 /1 -2.54
2.5 + mnitr_t0 /1 - mnitr_t80 /1 -1.91
2.5 + mnitr_t0 /1 - mnitr_t100 /1 -0.68
2.5 + mnitr_t0 /1 - mnitr_t120 /1 -0.01
2.5 + mnitr_t0 /1 - mnitr_t140 /1 -0.65
2.5 + mnitr_t0 /1 - mnitr_t160 /1 -1.94
2.5 + mnitr_t0 /1 - mnitr_t180 /1 -2.54
#Restraint C-C-O-N_enitrate angel in ethyl nitrate
2.5 + enitr_t0 /1 - enitr_t20 /1 -0.63
2.5 + enitr_t0 /1 - enitr_t40 /1 -1.83
2.5 + enitr_t0 /1 - enitr_t56 /1 -2.27
2.5 + enitr_t0 /1 - enitr_t60 /1 -2.25
2.5 + enitr_t0 /1 - enitr_t80 /1 -1.28
2.5 + enitr_t0 /1 - enitr_t100 /1 -0.21
2.5 + enitr_t0 /1 - enitr_t120 /1 -1.30
2.5 + enitr_t0 /1 - enitr_t140 /1 -4.45
2.5 + enitr_t0 /1 - enitr_t160 /1 -7.77
2.5 + enitr_t0 /1 - enitr_t180 /1 -9.88
#Restraint O-N-O-C_mnitrate angle in methyl nitrate
2.5 + mnitr_o0 /1 - mnitr_o20 /1 -0.94
2.5 + mnitr_o0 /1 - mnitr_o40 /1 -3.13
2.5 + mnitr_o0 /1 - mnitr_o60 /1 -5.34
2.5 + mnitr_o0 /1 - mnitr_o80 /1 -6.68
2.5 + mnitr_o0 /1 - mnitr_o100 /1 -6.60
2.5 + mnitr_o0 /1 - mnitr_o120 /1 -5.16
2.5 + mnitr_o0 /1 - mnitr_o140 /1 -2.93
2.5 + mnitr_o0 /1 - mnitr_o160 /1 -0.90
2.5 + mnitr_o0 /1 - mnitr_o180 /1 0.00
#Restraint O-N-O-C_enitrate angle in ethyl nitrate
2.5 + enitr_o0 /1 - enitr_o10 /1 -0.38
2.5 + enitr_o0 /1 - enitr_o30 /1 -2.10
2.5 + enitr_o0 /1 - enitr_o50 /1 -4.63
2.5 + enitr_o0 /1 - enitr_o70 /1 -6.70
2.5 + enitr_o0 /1 - enitr_o90 /1 -6.70
2.5 + enitr_o0 /1 - enitr_o110 /1 -4.92
2.5 + enitr_o0 /1 - enitr_o130 /1 -3.02
2.5 + enitr_o0 /1 - enitr_o150 /1 -1.14
2.5 + enitr_o0 /1 - enitr_o170 /1 -0.16
2.5 + enitr_o0 /1 - enitr_o180 /1 0.00
#Restraint NO2-bending in ethyl nitrate
2.5 + enitr_b0 /1 - enitr_b5 /1 -0.24
2.5 + enitr_b0 /1 - enitr_b10 /1 -0.98
2.5 + enitr_b0 /1 - enitr_b15 /1 -2.22
2.5 + enitr_b0 /1 - enitr_b20 /1 -3.95
2.5 + enitr_b0 /1 - enitr_b30 /1 -9.01
#Restraint O-N-C-C_nben angle in nitro-benzene
2.5 + nben_t0 /1 - nben_t15 /1 -0.23
2.5 + nben_t0 /1 - nben_t30 /1 -0.86
2.5 + nben_t0 /1 - nben_t45 /1 -1.96
2.5 + nben_t0 /1 - nben_t60 /1 -3.17
2.5 + nben_t0 /1 - nben_t75 /1 -4.15
2.5 + nben_t0 /1 - nben_t90 /1 -4.51
2.5 + nben_t0 /1 - nben_t105 /1 -4.15
2.5 + nben_t0 /1 - nben_t120 /1 -3.20
2.5 + nben_t0 /1 - nben_t135 /1 -1.96
2.5 + nben_t0 /1 - nben_t150 /1 -0.85
2.5 + nben_t0 /1 - nben_t165 /1 -0.23
2.5 + nben_t0 /1 - nben_t180 /1 0.0
#Restraint H-N-C-C_tatb angle in TATB
2.5 + TATB_opt /1 - tatb_h30 /1 -9.57
2.5 + TATB_opt /1 - tatb_h45 /1 -12.75
2.5 + TATB_opt /1 - tatb_h60 /1 -15.11
2.5 + TATB_opt /1 - tatb_h90 /1 -16.41
#Restraint O-N-C-C_tatb angle in TATB
2.5 + TATB_opt /1 - tatb_o30 /1 -0.15
2.5 + TATB_opt /1 - tatb_o45 /1 -0.89
2.5 + TATB_opt /1 - tatb_o60 /1 -2.46
2.5 + TATB_opt /1 - tatb_o90 /1 -5.58
#benzene dimer
1000 + benz /1 - benz_dc /2 -17.26
1000 + benz /1 - benz_dv1 /2 1.58
1000 + benz /1 - benz_dv2 /2 1.59
#Anthracene dimer
1000 + anthra /1 - anthra_d1 /2 -19.77
#TNT dimer
2.0 + tnt /1 - tnt_d1 /2 -13.62
2.0 + tnt /1 - tnt_d2 /2 -21.19
2.0 + tnt /1 - tnt_t1 /2 -21.71
2.0 + tnt /1 - tnt_t2 /2 -23.29
#TATB dimer
2.0 + TATB_opt /1 - tatb_d1 /2 -16.85
2.0 + TATB_opt /1 - tatb_d2 /2 -23.36
2.0 + TATB_opt /1 - tatb_d3 /2 -41.88
2.0 + TATB_opt /1 - tatb_t1 /2 -16.99
2.0 + TATB_opt /1 - tatb_t2 /2 -25.31
#HMX data updated
2.00 + hmx-c2v /1 - hmx-bet /1 2.5
2.00 + hmx-c2v /1 - hmxd-radax /1 - no2_min /1 -45.4
2.00 + hmx-c2v /1 - hmxd-radeq /1 - no2_min /1 -45.6
2.00 + hmx-c2v /1 - hmxd-1hono /1 - hono /1 -14.7
2.00 + hmx-c2v /1 - hmxd-1honots /1 -50.6
2.00 + hmx-bet /1 - hmxb-radax /1 - no2_min /1 -46.5
2.00 + hmx-bet /1 - hmxb-radeq /1 - no2_min /1 -43.6
2.00 + hmx-bet /1 - hmxb-1hono /1 - hono /1 -4.0
2.00 + hmx-bet /1 - hmxb-1honots /1 -44.6
2.00 + hmx-bet /1 - hmxb-2hono /1 - hono /1 -hono /1 2.5
2.00 + hmx-bet /1 - hmxb-2honots /1 - hono /1 -45.0
2.00 + hmx-bet /1 - hmxb-3hono /1 - hono /1 -hono /1 -hono /1 12.9
2.00 + hmx-bet /1 - hmxb-3honots /1 -hono /1 -hono /1 -36.0
2.00 + hmx-bet /4 - hmxb-4hono /4 - hono /1 4.825
2.00 + hmx-bet /1 - hmxb-4honots /1 -hono /1 -hono /1 -hono /1 -28.3
2.00 + hmx-bet /1 - hmr_o /1 - no2_min /1 -53.9
2.00 + hmx-bet /1 - rdr_o /1 - no2_min /1 - mn /1 -67.7
2.00 + hmx-bet /1 - hmx_int204 /1 - no2_min /1 - no2_min /1 -10.2
2.00 + hmx-bet /1 - hmx_int158 /1 - no2_min /1 - no2_min /1 - no2_min /1 -53.6
2.00 + hmx-bet /4 - hmx_int112 /4 - no2_min /1 -6.55
2.00 + hmx-bet /1 - hmx_int157 /1 - no2_min /1 - no2_min /1 - hono /1 -11.1
2.00 + hmx-bet /1 - hmx_bicy /1 - H2 /1 -22.01
#Nitrotoluene data from J. Phys. Chem. A 110, 10130 (2006)
2.00 + ntolu /1 - ntolu_int19 /1 - no2_min /1 -76.3
2.00 + ntolu /1 - ntolu_int18 /1 - CH3_rad /1 -103.0
2.0 + ntolu /1 - ntolu_int22 /1 - hono /1 -72.9
# NO2 --> ONO
2.0 + ntolu /1 - ntolu_int24 /1 2.5
# H shift from C to O
2.0 + ntolu /1 - ntolu_int6 /1 -37.9
2.0 + ntolu /1 - ntolu_int25 /1 - no_min /1 -14.3
2.0 + ntolu /1 - ntolu_int14 /1 - OH /1 -74.2
2.0 + ntolu /1 - ntolu_int8 /1 -31.9
2.0 + ntolu /1 - ntolu_int10 /1 -28.5
2.0 + ntolu /1 - ntolu_int32 /1 - OH /1 -76.3
2.0 + ntolu /1 - ntolu_int13 /1 -11.1
2.0 + ntolu /1 - ntolu_int28 /1 - no_min /1 -55.6
2.0 + ntolu /1 - ntolu_int27 /1 4.1
2.0 + ntolu /1 - ntolu_int16 /1 - h2o_min /1 6.0
#CL-20 data from J. Phys. Chem. A 109 2964 (2005)
2.0 + cl20 /1 - cl20_int11 /1 - no2_min /1 -37.57
2.0 + cl20 /1 - cl20_int12 /1 - no2_min /1 -39.78
2.0 + cl20 /1 - cl20_int13 /1 - hono /1 -41.08
2.0 + cl20 /1 - cl20_int14 /1 - hono /1 -47.04
2.0 + cl20_int11 /1 - cl20_int21 /1 11.69
2.0 + cl20_int21 /1 - cl20_int31 /1 - no2_min /1 28.24
2.0 + cl20_int31 /1 - cl20_int41 /1 - no2_min /1 -32.67
2.0 + cl20_int31 /1 - cl20_int43 /1 - hono /1 -56.53
2.0 + cl20_int31 /1 - cl20_int44 /1 - hono /1 2.60
2.0 + cl20_int31 /1 - cl20_int45 /1 - hono /1 -2.22
2.0 + cl20_int44 /1 - cl20_int54 /1 - hono /1 9.33
2.0 + cl20_int44 /1 - cl20_int55 /1 - hono /1 11.13
2.0 + cl20_int44 /1 - cl20_int56 /1 - hono /1 18.21
2.0 + cl20_int44 /1 - cl20_int57 /1 - hono /1 4.85
2.0 + cl20_int56 /1 - cl20_int61 /1 - no2_min /1 15.24
2.0 + cl20_int56 /1 - cl20_int62 /1 - hono /1 0.62
2.0 + cl20_int62 /1 - cl20_2 /1 - hono /1 1.06
2.0 + cl20_int71 /1 - cl20_3 /1 50.51
#Heat of vaporization
2.0 + rdx /1 - RDX_exp /8 31.1
2.0 + hmx-bet /1 - HMX_exp /2 41.89
2.0 + TATB_opt /1 - TATB_exp /2 40.21
2.0 + PETN_opt /1 - PETN_exp /2 35.0
ENDENERGY

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