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Energy calculated at MP2=FULL/6-31G*
| hartrees |
Energy at 0K | -691.756537 |
Energy at 298.15K | -691.755973 |
HF Energy | -691.439357 |
Nuclear repulsion energy | 60.151291 |
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 MP2=FULL/6-31G*
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