Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
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1 | 1 | yes | C*V | 3Π |
2 | 1 | yes | C*V | 1Σ |
hartrees | |
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Energy at 0K | -4157.575162 |
Energy at 298.15K | -4157.573395 |
HF Energy | -4157.392460 |
Nuclear repulsion energy | 208.295180 |