GAMES INTERFACE 6-31 G

CH3COOH

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G

GAMESS Interface: Total Energy = -142883.8071 Kcal/Mol

Finish @ energy = -142883.807057 Kcal/Mol (-227.700029 Hartrees)

C2H5OH

------------ GAMESS Interface ------------

Model: Untitled-4

GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G

GAMESS Interface: Total Energy = -96641.356 Kcal/Mol

Finish @ energy = -96641.356048 Kcal/Mol (-154.007931 Hartrees)

H2O

------------ GAMESS Interface ------------

Model: Untitled-6
GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G

GAMESS Interface: Total Energy = -47681.4932 Kcal/Mol

Finish @ energy = -47681.49324 Kcal/Mol (-75.985359 Hartrees)

Hasil

------------ GAMESS Interface ------------

Model: Untitled-7

GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G

GAMESS Interface: Total Energy = -191848.9913 Kcal/Mol

Finish @ energy = -191848.991266 Kcal/Mol (-305.731081 Hartrees)

TRANSISI

------------ GAMESS Interface ------------

Model: Untitled-8

GAMESS Job: Minimize (Energy/Geometry) RHF/6-31G

GAMESS Interface: Total Energy = -239443.2713 Kcal/Mol

Finish @ energy = 0 Kcal/Mol (0 Hartrees)

GAMES INTERFACE STO-2G

CH3COOH

------------ GAMESS Interface ------------

Model: Untitled-9

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-2G

GAMESS Interface: Total Energy = -136902.3921 Kcal/Mol

Finish @ energy = -136902.392119 Kcal/Mol (-218.168029 Hartrees)

C2H5OH

------------ GAMESS Interface ------------

Model: Untitled-1

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-2G

GAMESS Interface: Total Energy = -92666.7916 Kcal/Mol

Finish @ energy = -92666.79163 Kcal/Mol (-147.674055 Hartrees)

H2O

------------ GAMESS Interface ------------

Model: Untitled-2

GAMESS Job: Minimize (Energy/Geometry) RHF/STO-2G

GAMESS Interface: Total Energy = -45647.5607 Kcal/Mol

Finish @ energy = -45647.560675 Kcal/Mol (-72.744078 Hartrees)

Hasil

GAMES INTERFACE DFT

CH3COOH

------------ GAMESS Interface ------------

Model: Untitled-5

GAMESS Job: Compute Properties B3LYP/3-21G

GAMESS Interface: Total Energy = -142873.971 Kcal/Mol

C2H5OH

------------ GAMESS Interface ------------

Model: Untitled-6

GAMESS Job: Compute Properties B3LYP/3-21G

GAMESS Interface: Total Energy = -96687.4559 Kcal/Mol

H2O

------------ GAMESS Interface ------------

Model: Untitled-7

GAMESS Job: Compute Properties B3LYP/3-21G

GAMESS Interface: Total Energy = -47647.6908 Kcal/Mol

------------ GAMESS Interface ------------

Model: Untitled-8

GAMESS Job: Minimize (Energy/Geometry) B3LYP/3-21G

GAMESS Interface: Total Energy = -191834.8123 Kcal/Mol

Finish @ energy = -191834.812293 Kcal/Mol (-305.708486 Hartrees)