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 | CS trans | 1A' |
1 | 2 | no | CS cis | 1A' |
hartrees | |
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Energy at 0K | -454.061581 |
Energy at 298.15K | -454.065279 |
HF Energy | -453.702807 |
Nuclear repulsion energy | 56.661220 |