Gaussian. 5.
Gaussian , , , . . Gaussian [15] .
Gaussian 09 .
Gaussian , [14].
, , .
(H ) | (G) | |
67.33517 / | 11,21334 / | |
696.42164 / | 524.99748 / | |
330.74757 / | 220.17108 / | |
78.68241 / | 12.62846 / |
5. .
G , .
ΔH=H()+H( )
ΔH=2*0,025647+0,265257=0,31655 h
ΔH=H()+H()
ΔH=2*0,029969+0,125977=0,18592 h
ΔG= ΔH ΔH
ΔG=0,31655+0,18592=0,13063 h
ΔG>0
0, , , , , .
:
Molden;
Gaussian.
- .
- .
:
;
(, ) .
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