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Energy calculated at CID/6-311G*
| hartrees |
Energy at 0K | -498.086855 |
Energy at 298.15K | -498.086731 |
HF Energy | -497.831714 |
Nuclear repulsion energy | 38.645541 |
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 CID/6-311G*
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