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S2C1
Energy calculated at CCSD=FULL/6-31G(2df,p)
| hartrees |
Energy at 0K | -5178.526676 |
Energy at 298.15K | -5178.531780 |
HF Energy | -5177.888461 |
Nuclear repulsion energy | 333.215965 |
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 CCSD=FULL/6-31G(2df,p)
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