Escolar Documentos
Profissional Documentos
Cultura Documentos
Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell
and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden,
and Uppsala Centre for Computational Chemistry, Department of Chemistry at Ångström,
Uppsala University, Box 538, SE-75121 Uppsala, Sweden
E-mail: david.vanderspoel@icm.uu.se
∗
To whom correspondence should be addressed
† Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular
Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden
‡ Uppsala Centre for Computational Chemistry, Department of Chemistry at Ångström, Uppsala University, Box
1
Contents
List of Tables
from CP and the temperature derivative B’(T) of the second virial coefficient B(T)
in the gas phase at 298.15K, CV (2). . . . . . . . . . . . . . . . . . . . . . . . . . 6
S2 Suspected experimental errors including some difficult cases for standard thermo-
chemistry tools. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102
S3 Statistics of a linear fit of calculated to the experimental Standard Entropy (S0 ) val-
ues according to y = ax. Uncertainties in the calculation results are used as weights
in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimen-
tal values, average relative deviation in % and the coefficient of determiniation R2
of experimental data points Nexp . Root mean square deviation (RMSD, J/mol K)
from experimental values, average relative deviation in % and the coefficient of
determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
2
S6 Standard Entropy, corrected (J/mol K) from experiment and calculations in the gas
phase. Outliers (exceeding a relative tolerance of 10%) are printed in bold blue,
those exceeding a relative tolerance of 20% in italic red. Experimental problem
cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . . . 247
of experimental data points Nexp . Root mean square deviation (RMSD, kJ/mol)
from experimental values, average relative deviation in % and the coefficient of
determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 438
S10 Enthalpy of formation (kJ/mol) from experiment and calculations in the gas phase.
Outliers (exceeding an absolute tolerance of 10 kJ/mol) are printed in bold blue,
3
Methods
Enthalpy of formation
The enthalpy of formation ∆ f H(M, T ) is computed in a number of steps. 2 For a given method (e.g.
G2) the enthalpy of formation at T K is given by
N
∆ f H(M, T ) = ∆ f H(M, 0) + ∆∆HQM (M, T ) − ∑ [∆∆HExp(x, T )] (S1)
x=1
where ∆ f H(M, 0) is the enthalpy of formation at 0K, ∆∆HQM (M, T ) corresponds to the energy
needed to increase the temperature from 0K to T for molecule M, which can be calulated by
Hcorr − ZPC, where Hcorr is the Thermal Correction to Enthalpy of the molecule and ZPC is the
zero-point correction term. ∆∆HExp (x, T ) represents the amount of energy needed to increase the
temperature from 0K to T for atom x in molecule M. The enthalpy of formation at 0K is given by
N
∆ f H(M, 0K) = E0,QM (M) + ∑ [∆ f HExp (x, 0) − E0,QM (x)] (S2)
x=1
where ∑N
x=1 ∆ f HExp (x, 0) is the enthalpy of formation of atom x at 0K, N is the number of atoms
in the molecule, and E0 is the total electronic energy. This methodology is implemented in the
obthermo tool of the OpenBabel software. 3 The obthermo tool takes a (compressed) log file
produced by the Gaussian software. 4 Without options it produces help text:
% obthermo
Usage: obthermo [options] <filename>
options: description:
4
--nrot N number of rotatable bonds for conformational entropy
Temperature 298.15 K
DeltaHform(T) -253.229 kJ/mol
DeltaGform(T) 23.9743 kJ/mol
DeltaSform(T) -929.745 J/mol K
cv(T) 204.744 J/mol K
The experimental atomization data used in the program is from the JANAF tables 5 excepts for
5
Table S1: Heat capacity at constant volume CV (J/mol K) derived from experimental heat capacity at constant pressure CP and
the isentropic expansion factor γ , CV (1), or from CP and the temperature derivative B’(T) of the second virial coefficient B(T) in
the gas phase at 298.15K, CV (2).
nitrogen trifluoride NF3 7783-54-2 45(0) 45(0) 53(0) 11 1.185 10 -0.085 9 0.0007 9
nitrosyl chloride NClO 2696-92-6 36(0) 36(0) 45(0) 11 1.229 10 -0.538 9 0.0069 9
nitrosyl fluoride FNO 7789-25-5 32(2) 31(2) 40(2) 11 1.252 10 -0.426 9 0.0028 9
thionyl chloride SOCl2 7719-09-7 58(0) 58(0) 67(0) 11 1.145(0.002) 10 -1.845 9 0.0219 9
carbonyl dichloride COCl2 75-44-5 49(0) 49(0) 58(0) 11 1.168 10 -0.581 9 0.0045 9
nitromethane CH3 NO2 75-52-5 48(1) 45(1) 57(1) 11 1.170 10 -4.429 9 0.0829 9
15
trichloro(methyl)silane SiCH3 Cl3 75-79-6 94(1) 94(1) 103(1) 11 1.087(0.001) 10 -1.731 9 0.0186 9
methyl dichlorosilane CH4 Cl2 Si 75-54-7 82(1) 82(1) 91(1) 12 1.105(0.006) 10 -1.187 9 0.0117 9
chloro(methyl)silicon CH5 ClSi 993-00-0 69(1) 69(1) 78(1) 12 1.119 10 -0.929 9 0.0099 9
acetyl chloride C2 H3 ClO 75-36-5 60(0) 59(0) 68(0) 11 1.140 10 -1.764 9 0.0258 9
methyl carbonochloridate C2 H3 ClO2 79-22-1 75(5) 74(5) 83(5) 12 1.106 10 -1.407 9 0.0171 9
2-methylpropyl formate C5 H10 O2 542-55-2 125(1) 124(1) 133(1) 12 1.067 10 -2.448 9 0.0325 9
propyl acetate C5 H10 O2 109-60-4 128(0) 126(0) 136(0) 12 1.065 10 -3.171 9 0.0431 9
methyl butanoate C5 H10 O2 623-42-7 126(0) 125(0) 135(0) 12 1.066 10 -3.202 9 0.0441 9
propan-2-yl acetate C5 H10 O2 108-21-4 123(0) 122(0) 131(0) 12 1.068 10 -2.741 9 0.0358 9
methyl 2-methylpropanoate C5 H10 O2 547-63-7 121(2) 119(3) 129 12 1.069 10 -2.857 9 0.0382 9
propyl prop-2-enoate C6 H10 O2 925-60-0 149(3) 147(3) 157 12 1.056 10 -3.545 9 0.0558 9
2-methylpropyl acetate C6 H12 O2 110-19-0 147(1) 145(1) 155(1) 12 1.057 10 -4.168 9 0.0593 9
pentyl formate C6 H12 O2 638-49-3 148(0) 145(0) 156(0) 12 1.056 10 -5.052 9 0.0758 9
Molecule Formula CAS CV (1) CV (2) CP γ B(T) B’(T)
propyl propanoate C6 H12 O2 106-36-5 148(1) 145(1) 156(1) 12 1.056 10 -4.865 9 0.0718 9
2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6- C6 H18 O3 Si3 541-05-9 238(1) 235(1) 246(1) 12 1.035 10 -6.570 9 0.0891 9
trioxatrisilinane
54
trimethyl(trimethylsilyloxy)silane C6 H18 OSi2 107-46-0 230(3) 230(3) 240(3) 11 1.039(0.006) 10 -4.050 9 0.0540 9
diamine
2-methylpropyl prop-2-enoate C7 H12 O2 106-63-8 171(3) 168(4) 179 12 1.049 10 -4.884 9 0.0705 9
ethenyl 2,2-dimethylpropanoate C7 H12 O2 3377-92-2 157(3) 155(3) 165 12 1.053 10 -3.861 9 0.0538 9
3-methyl-1-butyl acetate C7 H14 O2 123-92-2 165(0) 162(0) 174(0) 12 1.050 10 -5.949 9 0.0899 9
propyl 2-methylpropanoate C7 H14 O2 644-49-5 164(3) 161(3) 172 12 1.051 10 -5.482 9 0.0819 9
yl)oxy]propane
amine
N’-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-
C8 H23 N5 112-57-2 266(5) 274 12 1.031 10
1,2-diamine
2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8- C8 H24 O4 Si4 556-67-2 319(1) 312(0) 328(0) 12 1.026 10 -12.644 9 0.1924 9
tetraoxatetrasilocane
dimethyl-bis(trimethylsilyloxy)silane C8 H24 O2 Si3 107-51-7 279(6) 270(6) 287 12 1.030 10 -13.231 9 0.2319 9
yl)cyclopentane
yl)cyclopentane
yl)cyclopentane
yl)cyclopentane
dimethylcyclopentane
dimethylcyclopentane
ol
1,2,3,4-tetrahydronaphthalene C10 H12 119-64-2 143(1) 136(1) 152(1) 12 1.058 10 -11.017 9 0.1852 9
ylcyclohexan-1-ol
methoxyethoxy)ethoxy]ethoxy]ethane
2,2,5,5-tetramethylhexane C10 H22 1071-81-4 219(1) 217(1) 228(1) 12 1.038 10 -5.017 9 0.0596 9
dibenzo[1,4]dioxine
1,2-dihydroacenaphthylene C12 H10 83-32-9 156(3) 132(3) 164(3) 12 1.054 10 -24.391 9 0.4863 9
trimethylcyclohexane
dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-
yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-
hexasilacyclododecane
9H-fluorene C13 H10 86-73-7 163(4) 91(4) 171(4) 11 1.050 10 -47.745 9 1.0558 9
[[dimethyl(trimethylsilyloxy)silyl]oxy-
dimethylsilyl]oxy-dimethylsilane
methyl-cyclohexane
dimethylsilyl]oxy]-dimethylsilane
[[[[dimethyl(trimethylsilyloxy)silyl]oxy-
dimethylsilyl]oxy-dimethylsilyl]oxy-
dimethylsilyl]oxy-dimethylsilane
dicarboxylate
98
dicarboxylate
dicarboxylate
5-ethyl-6-methylheptan-2-yl]-10,13-
dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-
dodecahydro-1H-cyclopenta[a]phenanthren-
3-ol
Table S2 gives an overview of all the problems we encountered along with a possible reason. We
hope this information is useful for sanitizing the databases since these database are crucial tools
for our understanding of chemistry. We would also welcome feedback on this list.
101
Table S2: Suspected experimental errors including some difficult cases for standard thermochemistry tools.
4-hydroxy-4-methylpentan- ∆ f H0 -545.8 12 kJ/mol Value is 80 kJ/mol lower than Dippr which is closer
2-one to experiment
ethyl hydrogen sulfate ∆ f H0 -809.7 9 kJ/mol Value 120 kJ/mol lower than the one from Dippr (-
perchloric acid ∆ f H0 -129.3 9 kJ/mol High inner polarization effect may lead to incorrect
calculations
thiothionyl fluoride ∆ f H0 -401.4 12 kJ/mol Value 100 kJ/mol lower than for difluorodisulfane
with the same formula and which is closer to calcu-
lations
phosphoric acid ∆ f H0 -1195.0 9 kJ/mol High inner polarization effect may lead to incorrect
ethanesulfonyl chloride ∆ f H0 -885.6 9 kJ/mol Suspect value, seems way too low, maybe the copyist
put an 8 instead of a 3?
potassium hydroxide ∆ f H0 -304.6 9 kJ/mol Value 70 kJ/mol lower than other value that is close
to calculations
1,1,2-trifluoroethane ∆ f H0 -730.7 9 kJ/mol Value 60 kJ/mol lower than the one from Yaws (-
1,1,2,2,3-pentafluoropropane ∆ f H0 -564.0 9 kJ/mol Value 530 kJ/mol higher than the one from Yaws (-
1,1,1,2,2,3,3,3- ∆ f H0 -1703.2 12 kJ/mol Value is 81 kJ/mol higher than Dippr (-1784.7) and
octafluoropropane the Handbook (-1783.2) which are closer to calcula-
tions
104
methylsulfinylmethane ∆ f H0 -209.2 12 kJ/mol Value is 58 kJ/mol lower than the Handbook which is
close to calculations
1,1,2-trifluoro-2- ∆ f H0 -1521.0 9 kJ/mol Value much lower than for 1,1,1,3,3,3-
(trifluoromethoxy)ethene hexafluoropropan-2-one (-1460 kJ/mol) with the
same formula but that should intuituvely be more
stable
iron oxide ∆ f H0 251.0 12 kJ/mol Probably issues with treatment of Fe in approximative
model calculations
Molecule Property Value Reason
model calculations
nickel sulfide ∆ f H0 357.4 12 kJ/mol Probably issues with treatment of Ni in approximative
model calculations
2-methylprop-2-enenitrile ∆ f H0 98.0 12 kJ/mol Value 50-60 kJ/mol lower than for
e.g.vinylacetonitrile (157.8)
propyl formate ∆ f H0 -462.7 11 kJ/mol Value is 55 kJ/mol lower than Yaws which is closer to
calculations
1,1,2-trichloro-1,2,2- ∆ f H0 -716.8 11 kJ/mol Value is 43 kJ/mol higher than Dippr which is closer
trifluoro-ethane to calculations
1,1,2-trichloro-1,2,2- ∆ f H0 -705.8 12 kJ/mol Value is 54 kJ/mol higher than Dippr which is closer
trifluoro-ethane to calculations
ethyl benzoate ∆ f H0 -284.0 12 kJ/mol Value is 42 kJ/mol higher than Dippr which is closer
to calculations
acrylamide ∆ f H0 -170.0 12 kJ/mol Value is 40 kJ/mol lower than Handbook which is
closer to calculations
(2-hydroxyethoxy)ethan-2-ol ∆ f H0 -571.2 11 kJ/mol Value is 20 kJ/mol lower than Dippr which is closer
to calculations
2-aminopentanedioic acid ∆ f H0 -847.4 9 kJ/mol Value is 23 kJ/mol lower than Yaws which is closer to
calculations
1,2,3,4,5,6- ∆ f H0 -105.7 12 kJ/mol Value is 28 kJ/mol lower than Dippr which is closer
hexamethylbenzene to calculations
culations
pentan-1-ol ∆ f H0 -312.1 12 kJ/mol Value uncertain as 12 kJ/mol lower than another value
from the same reference and 17 kJ/mol lower than
both Dippr and Handbook which are closer to calcu-
lations
bromine fluoride ∆ f H0 -93.8 11 kJ/mol Value is 35 kJ/mol lower than Yaws which is closer to
calculations
Molecule Property Value Reason
trichloro(fluoro)methane ∆ f H0 -268.3 11 kJ/mol Value is 20 kJ/mol higher than both Yaws and Dippr
ethyl 3-oxobutanoate ∆ f H0 -560.0 12 kJ/mol Value is 21 kJ/mol higher than Dippr which is closer
to calculations
2-tert-butylsulfanyl-2- ∆ f H0 -165.8 12 kJ/mol Value is 22 kJ/mol higher than both Dippr and Hand-
108
methyl hexanoate ∆ f H0 -527.0 12 kJ/mol Value is 35 kJ/mol lower than Handbook which is
closer to calculations
methyl octanoate ∆ f H0 -560.2 12 kJ/mol Value is 25 kJ/mol lower than Handbook which is
closer to calculations
methyl pentanoate ∆ f H0 -507.0 12 kJ/mol Value is 36 kJ/mol lower than Handbook which is
closer to calculations
phenylmethanamine ∆ f H0 62.2 9 kJ/mol Value is 32 kJ/mol lower than Handbook which is
closer to calculations
Molecule Property Value Reason
closer to calculations
methyl decanoate ∆ f H0 -595.3 12 kJ/mol
(3E)-2-methylpenta-1,3- ∆ f H0 74.4 12 kJ/mol Value is 30 kJ/mol higher than Dippr which is closer
diene to calculations
(3E)-2-methylpenta-1,3- ∆ f H0 65.7 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
diene to calculations
(3E)-1,3-hexadiene ∆ f H0 75.5 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
to calculations
109
(3E)-1,3-hexadiene ∆ f H0 74.4 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
to calculations
(3E)-1,3-hexadiene ∆ f H0 75.5 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
to calculations
(3E)-1,3-hexadiene ∆ f H0 74.4 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
to calculations
(2E,4E)-hexa-2,4-diene ∆ f H0 74.4 12 kJ/mol Value uncertain as 30 kJ/mol higher than another
value from the same reference which is closer to cal-
culations
Molecule Property Value Reason
(1S,2R)-1,2,4- ∆ f H0 -188.7 12 kJ/mol Value is 30 kJ/mol lower than Dippr which is closer
trimethylcyclopentane to calculations
trichloro(methyl)germane ∆ f H0 -339.0 9 kJ/mol Value is a prediction from the year 1969 and way off
from modern calculations
(E)-1,4-dichlorobut-2-ene ∆ f H0 -32.9 12 kJ/mol Value uncertain as 34 kJ/mol higher than another
value from the same reference which is closer to cal-
culations
2,2-dimethylpropane-1,3-diol ∆ f H0 -447.0 12 kJ/mol Value is 28 kJ/mol higher than Dippr which is closer
to calculations
110
white phosphor ∆ f H0 316.4 12 kJ/mol Value is 258 kJ/mol higher than Handbook which is
closer to calculations
white phosphor ∆ f H0 316.5 9 kJ/mol Value is 258 kJ/mol higher than Handbook which is
closer to calculations
white phosphor ∆ f H0 316.5 11 kJ/mol Value is 258 kJ/mol higher than another value from
trichloro(methyl)silane ∆ f H0 -528.9 11 kJ/mol Handbook is quite different from Yaws and Dippr
N-ethylaniline S0 264.7 12 J/mol K Value more than 100 J/mol K lower than either N,N-
dimethylaniline or 2,4,6-trimethylpyridine with the
same formula and which is close to calculations
1,2,3-trichloropropane S0 269.6 12 J/mol K Value seems incompatible with the DeltaSform
Molecule Property Value Reason
2-methyltetrahydrofuran S0 249.0 12 J/mol K Value about 70-100 J/mol K lower than other
morpholine S0 232.5 12 J/mol K Value more than 100 J/mol K lower than other
furan-2-ylmethanol S0 408.2 12 J/mol K Value is 100 J/mol K higher than for 2-methylfuran
and 3-methylfuran with same formula and similar
structure
Molecule Property Value Reason
(2Z)-4,4-dimethylpent-2-ene S0 253.8 12 J/mol K Value is about 80 J/mol K lower than all other
(1R,3R)-1,2,3- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy
(1R,2S,4R)-1,2,4- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy
1,1-diethylcyclopentane S0 525.7 12 J/mol K Over 100 J/mol K higher than four isomers of 1-
calculations
(2S,5R)-2,5- S0 245.6 12 J/mol K Value at least 100 J/mol K lower than molecules with
dimethyltetrahydrofuran the same formula such as cyclohexanol (352.9)
2,2-dimethylpropanal S0 301.2 12 J/mol K Value 40-70 J/mol K lower than molecules with the
same formula (e.g. 2-methylbutanal 367.2 J/mol K)
Molecule Property Value Reason
2,4,6-trimethyl-1,3,5- S0 337.5 9 J/mol K Value at least 100 J/mol K lower than molecules
2-isocyano-2-methylpropane S0 420.0 12 J/mol K Value at least 50 J/mol K higher than molecules with
the same formula such as pentanenitrile (366)
2-isocyanopropane S0 399.9 12 J/mol K Value at least 80 J/mol K higher than molecules
117
(313)
1,1,1,2,2-pentafluoro-2- S0 480.7 9 J/mol K Value at least 100 J/mol K higher than calculation
methoxyethane for this molecule and for 2-(difluoromethoxy)-1,1,1-
trifluoroethane (386.8) with the same formula
(2R)-2-ethyl-1,1- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-
dimethylcyclopentane tropy which is however about 70 J/mol K higher than
calculated values
Molecule Property Value Reason
(3R)-3-ethyl-1,1- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-
(1R,2R)-1-ethyl-1,2- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-
dimethylcyclopentane tropy which is however about 70 J/mol K higher than
calculated values
118
(1S,2R,4S)-4-ethyl-1,2- S0 371.4 12 J/mol K One of two isomers that have exactly the same en-
calculated values
(2R,3S)-butane-2,3-diol S0 418.7 12 J/mol K 40 J/mol K higher than other isomers like (2S,3S)-
butane-2,3-diol
Molecule Property Value Reason
butane-2,3-diol S0 418.7 12 J/mol K 40 J/mol K higher than other isomers like (2S,3S)-
butane-2,3-diol
3-ethylcyclopent-1-ene S0 394.6 12 J/mol K 40 J/mol K higher than isomer 1-ethylcyclopent-1-ene
(355) and 30 J/mol K higher than dimethylcyclopent-
1-ene isomers
4-ethylcyclopent-1-ene S0 418.8 12 J/mol K 60 J/mol K higher than isomer 1-ethylcyclopent-1-ene
dimethylcyclopent-1-ene isomers
pent-2-yne S0 305.0 12 J/mol K 25 J/mol K lower than pent-1-yne (330.12) or penta-
dienene isomers which intuitively should have lower
S0
283.5 J/mol K)
1,3-dihydro-2-benzofuran S0 183.1 9 J/mol K Value 200 J/mol K lower than molecules with the
same formula and similar structure
120
isocyanomethane S0 474.6 12 J/mol K Value is an estimate that is 230 J/mol K higher than
methylimino(oxo)methane S0 195.5 9 J/mol K Value is 75 J/mol K lower than the one from Yaws’
that is closer to calculations
Molecule Property Value Reason
N,N-diethylaniline S0 386.6 9 J/mol K Value 75 J/mol K lower than Yaws which is close to
calculations
N-propylpropan-1-amine S0 320.0 9 J/mol K Value is 110 J/mol K lower than Yaws which is close
to calculations
(4S)-2-methylpentane-2,4- S0 457.5 12 J/mol K Value is 49 J/mol K higher than Dipper which is close
diol to calculations
3-methylbutanoic acid S0 431.1 12 J/mol K Value is 41 J/mol K higher than Dipper which is close
to calculations
Molecule Property Value Reason
methanal S0 249.0 9 J/mol K Value is 30 J/mol K higher than Yaws and the Hand-
ethyl 3-oxobutanoate S0 485.8 12 J/mol K Value is 43 J/mol K higher than Dipper which is close
to calculations
bromine monoxide S0 290.8 12 J/mol K Value is 58 J/mol K higher than Dipper which is close
122
to calculations
1,1,2-trimethylcyclopentane S0 444.4 12 J/mol K Value is 57 J/mol K higher than Dipper which is close
to calculations
1,1,3-trimethylcyclopentane S0 444.4 12 J/mol K Value is 57 J/mol K higher than Dipper which is close
to calculations
4-methylaniline S0 389.6 12 J/mol K Value is 43 J/mol K higher than Dipper which is close
to calculations
N-propan-2-ylpropan-2- S0 450.6 12 J/mol K Value is 39 J/mol K higher than Dipper which is close
amine to calculations
propane-1,2-diol S0 352.0 9 J/mol K Value 38 J/mol K higher than Yaws which is close to
calculations
2,4,4-trimethylpent-1-ene S0 444.1 12 J/mol K Value is 38 J/mol K higher than Dipper which is close
to calculations and it is uncertain as the same refer-
ence has another value that is 38 J/mol K lower
123
acetic acid S0 312.3 12 J/mol K Value is 30 J/mol K higher than Dippr and the Hand-
white phosphor S0 163.1 9 J/mol K Value is about 120 lower than the correct one
white phosphor S0 163.2 12 J/mol K Value is about 120 lower than the correct one
white phosphor S0 163.2 11 J/mol K Value is about 120 lower than the correct one
5,5-dimethylhex-1-ene S0 393.9 12 J/mol K Value about 60 J/mol K lower than other dimethyl-
hexene compounds
propane-1,2,3-triol S0 397.2 12 J/mol K Value about 40 and 90 J/mol K higher than propane-
butane-1,2-diol S0 406.5 9 J/mol K Value is 34 J/mol K higher than Yaws which is really
close to calculations
2,2-dimethylpropan-1-ol S0 401.2 12 J/mol K Value is 31 J/mol K higher than Dippr which still is
higher than calculations
2-methoxyphenol S0 350.4 9 J/mol K Value is 49 J/mol K lower than Yaws and 29 J/mol K
Table S3: Statistics of a linear fit of calculated to the experimental Standard Entropy (S0 )
values according to y = ax. Uncertainties in the calculation results are used as weights in the
fit. Number of quantum calculations Nqn and the number of experimental data points Nexp .
Root mean square deviation (RMSD, J/mol K) from experimental values, average relative
deviation in % and the coefficient of determiniation R2 are given.
125
Standard Entropy in the gas phase
126
Table S4: Standard Entropy (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding a relative tolerance
of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental problem cases are also
marked in italic red.
S0 (J/mol K)
aluminium chloride oxide AlClO 244 242 242 244 257 257
127
aluminium fluoride oxide AlFO 233 229 229 231 188 188
beryllium chloride fluoride BeClF 230 230 230 230 245 245
beryllium dichloride BeCl2 252 12 245 245 245 245 245 245
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
beryllium difluoride BeF2 228 12 213 212 212 220 221 221
beryllium oxide BeO 198 12 197 197 197 197 197 197
beryllium sulfide BeS 210 12 210 210 210 210 210 210
S0 (J/mol K)
chlorine fluoride ClF 218 11 218 217 217 218 218 218
chlorine oxide ClO 227 11 221 221 221 221 221 221
129
molecular chlorine Cl2 223 11 217 216 216 217 217 217
lithium chloride LiCl 213 12 213 213 213 213 213 213
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
lithium fluoride LiF 200 12 200 200 200 200 200 200
magnesium chloride fluoride ClFMg 224 222 222 222 265 265
magnesium dichloride MgCl2 277 12 257 256 256 255 266 266
130
magnesium difluoride MgF2 257 12 233 231 231 231 242 242
magnesium oxide MgO 213 12 213 213 213 224 213 213
magnesium sulfide MgS 225 12 225 225 225 225 225 225
nitrogen dioxide NO2 240 11 240 239 239 240 240 240
S0 (J/mol K)
nitrogen trichloride Cl3 N 297 9 299 291 291 298 298 298
nitrogen trifluoride NF3 261 11 261 257 257 260 261 261
nitrosyl chloride NClO 262 11 262 260 260 261 261 261
nitrosyl fluoride FNO 248±1 11 248 245 245 247 248 248
nitryl fluoride FNO2 260 11 265 261 261 264 264 264
perchloryl fluoride ClFO3 279 11 282 275 275 280 279 279
phosphorus(V) oxychloride Cl3 OP 325±1 11 336 328 328 335 335 335
phosphorus(V) oxyfluoride PF3 O 285 11 288 284 284 287 286 286
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
silicon monosulfide SiO 224 11 224 223 223 224 224 224
sodium chloride NaCl 230 12 230 230 230 229 230 230
sodium fluoride NaF 217±1 12 217 216 216 216 217 217
sulfur dioxide SO2 248 11 248 247 247 248 248 248
fluoro thiohypofluorite SF2 258 12 260 257 257 258 258 258
sulfur trioxide SO3 257 11 257 254 254 257 257 257
sulfur hexafluoride SF6 292±1 11 325 313 313 320 320 320
S0 (J/mol K)
sulfur tetrafluoride SF4 300±1 11 306 296 296 302 302 302
thionyl chloride SOCl2 310 11 310 303 303 309 309 309
sulfur dichloride SCl2 282±1 12 283 280 280 282 282 282
sulfuryl fluoride SO2 F2 284 11 287 281 281 285 285 285
S0 (J/mol K)
trifluoro-λ 3 -chlorane ClF3 282±1 11 282 273 273 280 280 280
thionyl difluoride SOF2 279 11 283 275 276 280 280 280
S0 (J/mol K)
trifluoro(sulfanylidene)-λ 5 -phosphane PSF3 298 12 301 296 296 299 299 299
S0 (J/mol K)
S0 (J/mol K)
sulfuryl dichloride Cl2 O2 S 312±1 11 320 312 312 320 319 319
beryllium chloride hydroxide BeClOH 263 264 264 263 264 264
beryllium fluoride hydroxide BeFOH 251 252 252 251 251 251
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
hydrogen azide HN3 239 11 239 238 238 239 239 239
hydrogen chloride HCl 187 11 187 186 186 187 187 187
hydrogen phosphate HO4 P−− 294 289 289 294 293 293
S0 (J/mol K)
hypochlorous acid HOCl 237±1 11 237 235 235 236 236 236
lithium hydride LiH 171 12 171 171 171 171 171 171
lithium hydroxide LiOH 213±3 11 209 213 213 212 210 210
magnesium chloride hydroxide HClMgO 271 249 249 285 286 286
nitric acid HNO3 267±1 11 266 263 263 266 266 266
nitrous acid HNO2 253±3 11 248 246 246 248 248 248
perchloric acid ClHO4 182 9 301 293 293 300 297 297
sodium hydride HNa 188 12 188 188 188 188 188 188
sodium hydroxide NaOH 229±1 11 236 227 227 245 238 238
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
S0 (J/mol K)
beryllium dihydride BeH2 173 12 169 169 169 169 169 169
sulfuric acid H2 SO4 299 12 303 298 298 304 302 302
S0 (J/mol K)
S0 (J/mol K)
boric acid BH3 O3 295 12 282 280 280 282 282 282
S0 (J/mol K)
S0 (J/mol K)
carbon dioxide CO2 214 11 214 218 213 213 214 214
S0 (J/mol K)
carbonyl difluoride CF2 O 259 12 259 257 257 259 259 259
carbononitridic chloride CNCl 236 11 235 234 234 235 235 235
carbononitridic fluoride CNF 225±1 11 224 222 222 223 224 224
carbon disulfide CS2 238 11 244 242 242 243 243 243
trifluoromethyl radical CF3 264 11 265 263 263 265 265 265
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
carbonyl dichloride COCl2 284 11 290 286 286 289 289 289
formyl fluoride CHFO 247 11 247 245 245 246 247 247
S0 (J/mol K)
isocyanic acid CHNO 238 11 238 237 237 238 238 238
isothiocyanic acid CHNS 248 11 250 251 251 250 250 250
S0 (J/mol K)
chloro(fluoro)methane CH2 ClF 264 11 265 263 263 264 264 264
dichloromethane CH2 Cl2 270 11 270 268 268 270 270 270
methanoic acid CH2 O2 249 12 248 247 247 248 248 248
borane carbonyl BH3 CO 249 11 249 249 249 249 249 249
S0 (J/mol K)
nitromethane CH3 NO2 278±4 11 266 264 264 294 293 293
trichloro(methyl)silane SiCH3 Cl3 347±9 11 350 344 344 350 350 350
methyl nitrite CH3 NO2 285 12 274 285 285 274 274 274
methyl nitrate CH3 NO3 304±2 11 299 294 294 298 299 299
carbamic acid CH3 NO2 280 276 276 277 279 279
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
methanesulfonyl chloride CH3 ClO2 S 313 9 321 313 313 321 320 320
S0 (J/mol K)
methanesulfonic acid CH4 O3 S 189 9 307 300 300 306 305 305
methyl dichlorosilane CH4 Cl2 Si 319±13 12 330 326 326 330 329 329
chloro(methyl)silicon CH5 ClSi 289±13 12 298 295 295 298 298 298
S0 (J/mol K)
S0 (J/mol K)
2,2,2-trifluoroacetic acid C2 HF3 O2 333±1 12 340 331 331 339 339 339
S0 (J/mol K)
2-chloroacetyl chloride C2 H2 Cl2 O 326 12 324 319 319 323 324 324
S0 (J/mol K)
2,2-dichloroacetic acid C2 H2 Cl2 O2 342 12 345 338 338 345 345 345
S0 (J/mol K)
acetyl chloride C2 H3 ClO 295 11 282 279 279 282 282 282
S0 (J/mol K)
methyl carbonochloridate C2 H3 ClO2 312±1 12 316 310 310 316 315 315
S0 (J/mol K)
2-aminoacetic acid C2 H5 NO2 330 9 306 302 302 306 309 309
S0 (J/mol K)
S0 (J/mol K)
phosphane
S0 (J/mol K)
hexafluoropropane
hexafluoropropane
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
1-methoxypropa-1,2-diene C4 H6 O 323
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
methylmethanamine
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
ethyl 2-cyanoacetate C5 H7 NO2 414 12 397 384 384 397 396 396
S0 (J/mol K)
phosphabicyclo[2.2.2]octane 1-oxide
S0 (J/mol K)
phosphabicyclo[2.2.2]octane
phosphabicyclo[2.2.2]octane
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
2,3,4-triol
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
methylmethanamine
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
2-(2-methyl-5-nitro-1H-imidazol-1- C6 H9 N3 O3 437
yl)ethanol
yl)propanoic acid
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
2,3,4,5-tetrol
2,3,4,5-tetrol
2,3,4,5-tetrol
pyran-2,3,4,5-tetraol
205
S0 (J/mol K)
(diaminomethylideneamino)pentanoic
acid
206
S0 (J/mol K)
S0 (J/mol K)
methylmethanamine
methylmethanamine
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
ium
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
1-[(Z)-[(5-nitrofuran-2- C8 H6 N4 O5 504
yl)methylidene]amino]imidazolidine-2,4-
dione
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
(hydroxymethyl)oxan-3-yl]acetamide
221
methyloxan-3-yl]acetamide
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
oxazolidinone
yl)oxy]propane
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
yl)cyclopentane
yl)cyclopentane
yl)cyclopentane
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
yl)cyclopentane
dimethylcyclopentane
dimethylcyclopentane
S0 (J/mol K)
S0 (J/mol K)
5-(hydroxymethyl)oxolane-3,4-diol
S0 (J/mol K)
oxabicyclo[2.2.2]octane
S0 (J/mol K)
dihydro-4H-pyrimidine
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
S0 (J/mol K)
methyl-cyclohexane
S0 (J/mol K)
245
Standard Entropy, corrected in the gas phase
246
Table S6: Standard Entropy, corrected (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding a
relative tolerance of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental
problem cases are also marked in italic red.
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
methyl nitrite CH3 NO2 283 294 294 282 282 282
methyl nitrate CH3 NO3 308 302 302 307 307 307
methanesulfonyl chloride CH3 ClO2 S 321 313 313 321 320 320
S0 corr (J/mol K)
methyl dichlorosilane CH4 Cl2 Si 330 326 326 330 329 329
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
yl)oxy]propane
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
yl)cyclopentane
yl)cyclopentane
yl)cyclopentane
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 corr (J/mol K)
yl)cyclopentane
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
S0 corr (J/mol K)
methyl-cyclohexane
318
Heat capacity at constant volume in the gas phase
319
Table S8: Heat capacity at constant volume (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding
a relative tolerance of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental
problem cases are also marked in italic red.
CV (J/mol K)
aluminium chloride oxide AlClO 39.3 38.5 38.5 39.2 42.9 42.9
320
aluminium fluoride oxide AlFO 36.8 35.7 35.7 36.4 36.6 36.6
beryllium chloride fluoride BeClF 37.3 37.2 37.2 37.2 40.4 40.4
CV (J/mol K)
CV (J/mol K)
chlorine fluoride ClF 23.8±0.5 24.0 22.8 22.8 23.6 23.6 23.6
molecular chlorine Cl2 25.6±0.1 25.7 25.1 25.1 25.6 25.6 25.6
CV (J/mol K)
magnesium chloride fluoride ClFMg 41.8 41.3 41.3 41.5 45.7 45.7
magnesium oxide MgO 23.1±0.5 23.3 23.7 23.7 24.7 23.3 23.3
nitrogen dioxide NO2 28.8±0.2 28.5 27.7 27.7 28.6 28.5 28.5
CV (J/mol K)
nitrogen trichloride Cl3 N 59.0±1.2 60.2 53.9 53.9 59.2 59.4 59.4
nitrogen trifluoride NF3 45.1±0.2 45.2 39.3 39.3 44.4 45.0 45.0
nitrosyl chloride NClO 36.5±0.2 36.2 35.4 35.4 35.8 35.9 35.9
nitrosyl fluoride FNO 31.6±1.9 32.7 29.8 29.8 32.1 32.6 32.6
nitryl fluoride FNO2 41.5±0.8 39.9 35.1 35.1 39.4 39.9 39.9
perchloryl fluoride ClFO3 56.6±1.1 59.7 53.1 53.1 58.0 57.2 57.2
phosphorus(V) oxychloride Cl3 OP 76.6±0.2 77.3 73.2 73.2 76.8 76.8 76.8
phosphorus(V) oxyfluoride PF3 O 60.9±1.2 62.8 58.4 58.4 61.3 61.4 61.4
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
CV (J/mol K)
silicon monosulfide SiO 24.0±0.5 24.0 23.4 23.4 23.9 23.9 23.9
sodium chloride NaCl 27.5±0.6 27.3 27.3 27.3 27.2 27.3 27.3
sodium fluoride NaF 26.0±0.5 25.4 25.2 25.2 25.1 25.6 25.6
sulfur dioxide SO2 31.6±0.6 31.6 30.1 30.1 31.4 31.3 31.3
sulfur trioxide SO3 42.4±0.9 42.8 39.9 39.9 42.6 42.3 42.3
sulfur hexafluoride SF6 88.7±1.8 95.4 82.6 82.6 90.4 90.7 90.7
CV (J/mol K)
sulfur tetrafluoride SF4 69.3±1.4 70.9 62.0 62.0 67.5 67.9 67.9
thionyl chloride SOCl2 58.2±0.1 58.9 55.9 55.9 58.5 58.5 58.5
sulfur dichloride SCl2 42.6±0.9 43.2 41.6 41.6 42.9 43.0 43.0
sulfuryl fluoride SO2 F2 57.6±1.2 60.8 54.5 54.5 58.7 58.4 58.4
CV (J/mol K)
trifluoro-λ 3 -chlorane ClF3 55.8±0.4 57.4 51.2 51.2 56.0 56.1 56.1
thionyl difluoride SOF2 48.5±1.0 51.3 42.4 45.7 49.2 49.4 49.4
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
sulfuryl dichloride Cl2 O2 S 68.7±1.4 70.5 65.5 65.5 70.1 69.7 69.7
beryllium chloride hydroxide BeClOH 50.5 50.2 50.2 50.0 50.4 50.4
beryllium fluoride hydroxide BeFOH 46.9 47.0 47.0 46.4 47.1 47.1
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
CV (J/mol K)
hydrogen azide HN3 35.8±0.7 35.7 34.3 34.3 35.4 35.4 35.4
hydrogen chloride HCl 20.8±0.4 20.8 20.8 20.8 20.8 20.8 20.8
hydrogen phosphate HO4 P−− 63.6 58.1 58.1 63.0 62.9 62.9
CV (J/mol K)
hypochlorous acid HOCl 28.9±0.1 29.1 27.7 27.7 28.8 28.8 28.8
lithium hydroxide LiOH 37.7±0.8 35.2 36.6 36.6 36.3 36.0 36.0
magnesium chloride hydroxide HClMgO 57.7 49.1 49.1 56.6 57.0 57.0
nitric acid HNO3 45.6±0.2 44.7 39.8 39.8 44.2 44.7 44.7
nitrous acid HNO2 37.5±0.4 36.7 33.6 33.6 36.2 36.8 36.8
perchloric acid ClHO4 64.9±1.3 68.1 61.2 61.2 66.7 65.5 65.5
sodium hydroxide NaOH 40.1±0.4 40.7 36.7 36.7 41.3 41.1 41.1
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
CV (J/mol K)
CV (J/mol K)
sulfuric acid H2 SO4 76.0±1.5 75.6 69.5 69.5 74.9 74.2 74.2
CV (J/mol K)
CV (J/mol K)
boric acid BH3 O3 57.3±1.2 65.2 62.1 62.1 65.0 65.3 65.3
CV (J/mol K)
CV (J/mol K)
carbon dioxide CO2 28.9±0.1 28.8 27.3 27.3 28.4 28.7 28.7
CV (J/mol K)
carbonyl difluoride CF2 O 38.8±0.4 39.1 36.4 36.4 38.6 39.0 39.0
carbononitridic chloride CNCl 36.7±0.7 36.3 35.0 35.0 35.9 36.1 36.1
carbononitridic fluoride CNF 33.6±0.7 32.8 31.4 31.4 32.0 32.7 32.7
carbon disulfide CS2 37.2±0.2 37.1 35.8 35.8 36.7 36.9 36.9
CV (J/mol K)
carbonyl dichloride COCl2 49.4±0.2 49.9 46.5 46.5 49.6 49.6 49.6
CV (J/mol K)
isothiocyanic acid CHNS 38.5±0.8 42.3 43.5 43.5 41.9 41.9 41.9
CV (J/mol K)
chloro(fluoro)methane CH2 ClF 38.7±0.2 38.9 36.3 36.3 38.7 38.8 38.8
dichloromethane CH2 Cl2 42.8±0.2 43.0 40.0 40.0 42.8 42.9 42.9
methanoic acid CH2 O2 37.4±0.8 35.9 34.1 34.1 36.0 36.2 36.2
borane carbonyl BH3 CO 49.9±1.0 50.6 49.3 49.3 50.2 50.5 50.5
CV (J/mol K)
nitromethane CH3 NO2 48.5±0.9 44.2 40.3 40.3 52.5 52.5 52.5
trichloro(methyl)silane SiCH3 Cl3 94.6±0.6 96.2 92.3 92.3 96.1 96.0 96.0
methyl nitrite CH3 NO2 54.9±1.1 50.5 53.9 53.9 50.0 50.5 50.5
methyl nitrate CH3 NO3 68.2±0.2 65.9 59.4 59.4 65.4 65.8 65.8
carbamic acid CH3 NO2 59.6 55.5 55.5 59.0 59.6 59.6
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
CV (J/mol K)
methanesulfonyl chloride CH3 ClO2 S 75.7±1.5 80.6 74.3 74.3 80.4 79.9 79.9
CV (J/mol K)
methanesulfonic acid CH4 O3 S 66.1±1.3 76.4 69.4 69.4 75.8 75.2 75.2
methyl dichlorosilane CH4 Cl2 Si 82.3±0.5 81.7 77.5 77.5 81.5 81.4 81.4
chloro(methyl)silicon CH5 ClSi 69.3±0.6 68.4 64.4 64.4 68.4 68.3 68.3
CV (J/mol K)
CV (J/mol K)
2,2,2-trifluoroacetic acid C2 HF3 O2 85.7±1.7 87.6 81.8 81.8 87.2 87.6 87.6
CV (J/mol K)
2-chloroacetyl chloride C2 H2 Cl2 O 70.9±0.2 71.5 66.6 66.6 71.2 71.3 71.3
CV (J/mol K)
2,2-dichloroacetic acid C2 H2 Cl2 O2 139.9±2.8 84.9 79.4 79.4 84.8 85.0 85.0
CV (J/mol K)
acetyl chloride C2 H3 ClO 59.6±0.2 52.5 48.5 48.5 52.3 52.2 52.2
CV (J/mol K)
methyl carbonochloridate C2 H3 ClO2 75.0±4.7 71.6 66.8 66.8 71.3 71.4 71.4
CV (J/mol K)
2-aminoacetic acid C2 H5 NO2 78.2±1.6 74.9 70.3 70.3 75.0 75.3 75.3
ethyl nitrite C2 H5 NO2 69.6±1.4 70.7 72.7 72.7 70.3 70.7 70.7
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
CV (J/mol K)
CV (J/mol K)
phosphane
CV (J/mol K)
hexafluoropropane
hexafluoropropane
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
1-methoxypropa-1,2-diene C4 H6 O 83.5
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
methylmethanamine
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
ethyl 2-cyanoacetate C5 H7 NO2 117.4±2.4 123.7 115.9 115.9 123.7 123.8 123.8
CV (J/mol K)
phosphabicyclo[2.2.2]octane 1-oxide
CV (J/mol K)
phosphabicyclo[2.2.2]octane
phosphabicyclo[2.2.2]octane
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
2,3,4-triol
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
methylmethanamine
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
2-(2-methyl-5-nitro-1H-imidazol-1- C6 H9 N3 O3 161.7
yl)ethanol
yl)propanoic acid
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
2,3,4,5-tetrol
2,3,4,5-tetrol
2,3,4,5-tetrol
pyran-2,3,4,5-tetraol
398
CV (J/mol K)
(diaminomethylideneamino)pentanoic
acid
399
CV (J/mol K)
CV (J/mol K)
methylmethanamine
methylmethanamine
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
ium
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
1-[(Z)-[(5-nitrofuran-2- C8 H6 N4 O5 213.4
yl)methylidene]amino]imidazolidine-2,4-
dione
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
(hydroxymethyl)oxan-3-yl]acetamide
414
methyloxan-3-yl]acetamide
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
oxazolidinone
yl)oxy]propane
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
yl)cyclopentane
yl)cyclopentane
yl)cyclopentane
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
CV (J/mol K)
yl)cyclopentane
dimethylcyclopentane
dimethylcyclopentane
CV (J/mol K)
CV (J/mol K)
5-(hydroxymethyl)oxolane-3,4-diol
CV (J/mol K)
oxabicyclo[2.2.2]octane
CV (J/mol K)
dihydro-4H-pyrimidine
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
CV (J/mol K)
methyl-cyclohexane
CV (J/mol K)
438
Enthalpy of formation in the gas phase
439
Table S10: Enthalpy of formation (kJ/mol) from experiment and calculations in the gas phase. Outliers (exceeding an absolute
tolerance of 10 kJ/mol) are printed in bold blue, those exceeding an absolute tolerance of 20 kJ/mol in italic red. Experimental
problem cases are also marked in italic red.
∆ f H0 (kJ/mol)
aluminium chloride oxide AlClO -253.0 -235.8 -235.6 -228.9 -242.1 -243.8
440
aluminium fluoride oxide AlFO -446.0 -428.7 -435.1 -428.8 -438.9 -441.1
beryllium chloride fluoride BeClF -578.7 -576.2 -573.4 -579.5 -588.2 -588.5
beryllium dichloride BeCl2 -360.2 12 -367.2 -361.8 -356.6 -362.1 -371.0 -370.9
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
beryllium difluoride BeF2 -796.0 12 -787.3 -788.5 -788.7 -793.1 -802.6 -803.4
beryllium oxide BeO 136.4 12 141.5 150.8 159.8 136.9 128.8 127.0
beryllium sulfide BeS 263.6 12 284.3 284.7 286.8 278.8 278.5 277.6
∆ f H0 (kJ/mol)
chlorine fluoride ClF -51.9±2.8 11 -56.8 -58.6 -52.5 -56.1 -59.8 -60.3
chlorine oxide ClO 101.8 11 104.3 110.3 108.2 107.5 101.9 102.5
442
molecular chlorine Cl2 0.0 11 -7.6 5.6 4.6 2.4 -4.8 -4.7
lithium chloride LiCl -195.7 12 -196.2 -192.2 -192.6 -189.8 -197.5 -197.3
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
lithium fluoride LiF -338.0±4.0 12 -336.1 -340.7 -338.1 -337.2 -343.7 -344.2
magnesium chloride fluoride ClFMg -580.2 -566.8 -562.6 -568.4 -566.0 -566.3
magnesium dichloride MgCl2 -392.5±0.1 12 -417.7 -398.4 -396.1 -401.8 -402.5 -402.2
443
magnesium difluoride MgF2 -726.8 12 -741.5 -733.6 -728.6 -734.6 -729.1 -729.9
magnesium oxide MgO 58.2±0.1 12 135.4 144.6 151.5 162.6 149.5 142.6
magnesium sulfide MgS 145.2 12 199.7 205.6 207.0 201.1 209.5 208.0
nitrogen dioxide NO2 33.1±0.1 11 24.9 29.9 34.0 29.3 37.9 36.0
∆ f H0 (kJ/mol)
nitrogen trichloride Cl3 N 263.0 9 204.4 217.5 223.4 223.8 220.3 220.3
nitrogen trifluoride NF3 -132.1±0.1 11 -146.0 -148.1 -132.8 -134.5 -136.0 -137.5
nitrosyl chloride NClO 51.8±0.1 11 48.5 48.2 55.8 54.8 56.1 54.9
nitrosyl fluoride FNO -66.2±0.5 11 -91.1 -98.2 -88.0 -88.9 -85.1 -86.7
nitryl fluoride FNO2 -108.8 12 -128.4 -128.5 -118.4 -121.0 -115.7 -117.6
perchloryl fluoride ClFO3 -22.6±1.4 11 3.5 25.6 16.4 -4.2 -11.5 -13.0
phosphorus(V) oxychloride Cl3 OP -559.2±0.8 11 -577.1 -540.8 -547.8 -549.8 -567.8 -568.2
phosphorus(V) oxyfluoride PF3 O -1254.3 11 -1264.9 -1234.8 -1241.3 -1258.1 -1270.8 -1272.1
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
silicon monosulfide SiO 109.2±4.6 11 104.7 115.1 110.7 112.4 111.6 110.9
sodium chloride NaCl -181.7±0.6 12 -185.9 -187.6 -187.7 -181.0 -182.6 -182.4
sodium fluoride NaF -290.4±0.1 12 -280.1 -296.4 -295.5 -291.0 -287.1 -287.9
sulfur dioxide SO2 -296.9±0.1 11 -297.7 -276.1 -281.1 -291.8 -296.7 -298.1
fluoro thiohypofluorite SF2 -296.6 12 -287.9 -285.9 -283.0 -293.8 -299.8 -300.6
sulfur trioxide SO3 -395.7±0.1 11 -395.6 -367.5 -374.6 -387.7 -396.0 -397.7
sulfur hexafluoride SF6 -1220.5 11 -1211.4 -1205.6 -1195.8 -1219.1 -1240.4 -1241.9
∆ f H0 (kJ/mol)
sulfur tetrafluoride SF4 -763.2 11 -753.9 -754.0 -748.1 -767.4 -784.9 -786.2
thionyl chloride SOCl2 -212.5 11 -209.4 -180.3 -187.3 -190.7 -204.5 -205.0
sulfur dichloride SCl2 -17.6 12 -28.5 -6.2 -9.5 -14.1 -24.9 -24.7
sulfuryl fluoride SO2 F2 -758.6 12 -753.1 -727.3 -735.5 -758.5 -769.8 -771.3
∆ f H0 (kJ/mol)
aluminium monofluoride AlF -265.7±3.3 5 -276.9 -271.6 -276.0 -275.2 -275.6 -275.9
trifluoro-λ 3 -chlorane ClF3 -160.3±2.0 11 -152.0 -161.4 -151.4 -161.7 -169.3 -170.6
thionyl difluoride SOF2 -543.9 12 -579.6 -574.3 -571.3 -586.7 -597.1 -598.4
∆ f H0 (kJ/mol)
trifluoro(sulfanylidene)-λ 5 -phosphane PSF3 -1009.1 12 -1004.1 -970.6 -979.7 -994.9 -1009.2 -1010.0
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
sulfuryl dichloride Cl2 O2 S -359.4±5.3 11 -360.2 -327.1 -337.3 -345.7 -357.8 -358.8
beryllium chloride hydroxide BeClOH -500.1 -495.7 -494.1 -499.3 -509.6 -509.9
beryllium fluoride hydroxide BeFOH -705.9 -705.5 -706.5 -712.1 -721.8 -722.6
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
hydrogen azide HN3 294.1 11 291.7 292.1 297.2 288.9 294.1 292.9
hydrogen chloride HCl -92.3±0.1 11 -97.1 -93.9 -91.7 -90.4 -96.7 -96.6
hydrogen phosphate HO4 P−− -916.0 -892.6 -901.9 -911.1 -910.0 -911.8
∆ f H0 (kJ/mol)
hypochlorous acid HOCl -76.6±2.4 11 -81.4 -76.8 -72.9 -74.3 -80.8 -81.1
lithium hydride LiH 140.0±0.9 12 140.7 136.6 138.1 137.3 138.9 138.9
lithium hydroxide LiOH -231.7±3.7 11 -237.3 -238.5 -237.9 -238.1 -242.2 -242.7
magnesium chloride hydroxide HClMgO -491.0 -476.4 -474.2 -479.6 -477.4 -477.6
nitric acid HNO3 -134.2±0.2 11 -147.6 -144.6 -133.1 -137.5 -135.8 -137.5
nitrous acid HNO2 -78.6±1.6 11 -84.6 -85.9 -75.3 -79.7 -77.8 -79.0
perchloric acid ClHO4 -129.3 9 5.3 33.0 22.6 6.6 -3.0 -4.5
sodium hydride HNa 124.3 12 140.6 133.3 134.5 136.0 142.1 142.0
sodium hydroxide NaOH -195.5±3.9 11 -180.2 -195.9 -193.5 -190.8 -185.1 -185.6
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
beryllium dihydride BeH2 125.5 12 171.3 169.9 171.8 161.9 163.9 163.9
sulfuric acid H2 SO4 -735.2±0.1 12 -726.9 -695.2 -705.1 -719.1 -733.6 -735.1
∆ f H0 (kJ/mol)
phosphino radical PH2 138.5±0.4 ? 130.7 137.5 136.4 137.2 133.5 133.5
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
boric acid BH3 O3 -992.9±1.1 11 -995.4 -1000.6 -994.4 -989.3 -1006.2 -1007.1
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
carbon dioxide CO2 -393.5±0.1 11 -401.0 -405.1 -398.9 -397.5 -396.1 -397.5
∆ f H0 (kJ/mol)
carbonyl difluoride CF2 O -639.4±0.6 11 -617.3 -622.0 -610.1 -607.6 -613.9 -615.2
carbononitridic chloride CNCl 136.5±2.8 11 129.2 131.5 133.1 130.8 134.0 133.2
carbononitridic fluoride CNF 36.0 12 5.2 3.5 7.4 7.8 8.3 7.1
carbon disulfide CS2 117.0±0.2 11 101.3 107.6 102.9 104.1 112.5 111.7
trifluoromethyl radical CF3 -471.3±8.0 11 -477.6 -480.3 -470.0 -471.7 -476.5 -477.4
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
carbonyl dichloride COCl2 -219.6±0.8 11 -234.9 -232.0 -223.6 -221.8 -227.8 -228.7
∆ f H0 (kJ/mol)
isothiocyanic acid CHNS 127.6 11 123.8 127.2 124.1 125.4 128.7 127.9
∆ f H0 (kJ/mol)
chloro(fluoro)methane CH2 ClF -264.9±1.2 12 -274.3 -273.7 -265.2 -263.0 -272.7 -273.2
dichloromethane CH2 Cl2 -95.4±0.1 11 -106.0 -98.5 -93.8 -93.0 -103.4 -103.4
methanoic acid CH2 O2 -382.4±7.5 11 -384.8 -387.5 -379.3 -379.1 -382.5 -383.7
borane carbonyl BH3 CO -111.2 11 -117.0 -125.3 -121.3 -121.1 -122.2 -123.3
∆ f H0 (kJ/mol)
nitromethane CH3 NO2 -76.2±3.1 11 -86.3 -88.6 -77.4 -78.2 -75.4 -77.2
trichloro(methyl)silane SiCH3 Cl3 -571.8 12 -599.0 -570.6 -575.7 -571.8 -592.9 -592.7
methyl nitrite CH3 NO2 -65.5±1.4 11 -72.7 -74.5 -61.8 -67.6 -64.9 -66.1
methyl nitrate CH3 NO3 -121.2±1.1 11 -138.3 -138.1 -125.0 -127.0 -124.7 -126.6
carbamic acid CH3 NO2 -440.4 -441.7 -433.5 -432.9 -440.0 -441.2
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
methanesulfonyl chloride CH3 ClO2 S -858.6 9 -385.8 -360.4 -368.4 -375.4 -387.9 -388.9
∆ f H0 (kJ/mol)
methanesulfonic acid CH4 O3 S -583.0 12 -560.5 -536.3 -545.5 -553.4 -566.0 -567.2
methyl dichlorosilane CH4 Cl2 Si -402.0 12 -410.8 -390.5 -392.7 -390.5 -409.3 -409.3
chloro(methyl)silicon CH5 ClSi -215.0 12 -220.1 -209.0 -208.3 -207.1 -221.7 -221.7
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
2,2,2-trifluoroacetic acid C2 HF3 O2 -1024.9±5.6 11 -1046.6 -1055.2 -1034.8 -1027.0 -1038.6 -1040.6
∆ f H0 (kJ/mol)
2-chloroacetyl chloride C2 H2 Cl2 O -245.3±0.5 11 -257.9 -255.7 -246.4 -243.2 -254.1 -254.9
∆ f H0 (kJ/mol)
2,2-dichloroacetic acid C2 H2 Cl2 O2 -436.0 12 -457.8 -454.5 -442.9 -438.8 -448.4 -449.4
∆ f H0 (kJ/mol)
acetyl chloride C2 H3 ClO -242.9±0.4 11 -246.2 -253.4 -246.3 -238.5 -246.3 -247.2
∆ f H0 (kJ/mol)
methyl carbonochloridate C2 H3 ClO2 -424.0 12 -414.2 -417.0 -405.3 -401.6 -408.2 -409.4
∆ f H0 (kJ/mol)
2-aminoacetic acid C2 H5 NO2 -392.1 11 -396.9 -400.2 -391.3 -390.5 -399.6 -401.0
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
phosphane
∆ f H0 (kJ/mol)
hexafluoropropane
hexafluoropropane
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
1-methoxypropa-1,2-diene C4 H6 O 59.6
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
methylmethanamine
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
ethyl 2-cyanoacetate C5 H7 NO2 -316.1 12 -288.6 -292.6 -289.1 -285.6 -290.0 -292.2
∆ f H0 (kJ/mol)
phosphabicyclo[2.2.2]octane 1-oxide
∆ f H0 (kJ/mol)
phosphabicyclo[2.2.2]octane
phosphabicyclo[2.2.2]octane
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
2,3,4-triol
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
methylmethanamine
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
2-(2-methyl-5-nitro-1H-imidazol-1- C6 H9 N3 O3 -112.9
yl)ethanol
yl)propanoic acid
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
2,3,4,5-tetrol
2,3,4,5-tetrol
2,3,4,5-tetrol
pyran-2,3,4,5-tetraol
518
∆ f H0 (kJ/mol)
(diaminomethylideneamino)pentanoic
acid
519
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
methylmethanamine
methylmethanamine
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
ium
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
1-[(Z)-[(5-nitrofuran-2- C8 H6 N4 O5 -193.7
yl)methylidene]amino]imidazolidine-2,4-
dione
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
(hydroxymethyl)oxan-3-yl]acetamide
534
methyloxan-3-yl]acetamide
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
oxazolidinone
yl)oxy]propane
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
yl)cyclopentane
yl)cyclopentane
yl)cyclopentane
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
∆ f H0 (kJ/mol)
yl)cyclopentane
dimethylcyclopentane
dimethylcyclopentane
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
5-(hydroxymethyl)oxolane-3,4-diol
∆ f H0 (kJ/mol)
oxabicyclo[2.2.2]octane
∆ f H0 (kJ/mol)
dihydro-4H-pyrimidine
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
∆ f H0 (kJ/mol)
methyl-cyclohexane
∆ f H0 (kJ/mol)
558
Table S11: Compounds from the G3/05 test set, 1 experimental enthalpy of formation and those calculated in this work.
CH3 COCl (acetyl chloride) acetyl chloride C2 H3 ClO 75-36-5 -242.9(0.4) -238.5
CH3 CH2 CH2 Cl (propyl chloride) 1-chloropropane C3 H7 Cl 540-54-5 -132.2(0.7) -131.7
(CH)2 CHOH (isopropanol) propan-2-ol C3 H8 O 67-63-0 -272.5(0.3) -272.7
C2 H5 OCH3 (methyl ethyl ether) methoxyethane C3 H8 O 540-67-0 -216.4(0.1) -219.2
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