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S2C1
Energy calculated at BLYP/STO-3G
| hartrees |
Energy at 0K | -2210.988199 |
Energy at 298.15K | |
HF Energy | -2210.988199 |
Nuclear repulsion energy | 11.821524 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at BLYP/STO-3G
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