Semi empirical calculations of chemical molecules(MOPAC)

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INDEX

Mopac is a tool for semi empirical calculations of chemical molecules.

H (1s)1

hydrogen H2 HOF=0.0 KCAL

B (1s)2(2s)2(2p)1

borane BH3 HOF=46.5 KCAL

C (1s)2(2s)2(2p)2

methane CH4 HOF=-6.3 KCAL

ethylene C=C HOF=19.2 KCAL

ethane CC HOF=-19.9 KCAL

N (1s)2(2s)2(2p)3

ammonia NH3 HOF=-9.1 KCAL

O (1s)2(2s)2(2p)4

water H2O HOF=-53.6 KCAL

F (1s)2(2s)2(2p)5

hydrogen fluoride HOF=-64.0 KCAL

Si (1s)2(2s)2(2p)6(3s)2(3p)2

SiH4 HOF=8.1 KCAL

P(1s)2(2s)2(2p)6(3s)2(3p)3

PH3 HOF=2.5 KCAL

S(1s)2(2s)2(2p)6(3s)2(3p)4

SH2 HOF=-2.5 KCAL

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