Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS cis | 2A" |
1 | 2 | no | CS trans | 2A" |
hartrees | |
---|---|
Energy at 0K | -132.893926 |
Energy at 298.15K | -132.898065 |
HF Energy | -132.464283 |
Nuclear repulsion energy | 64.488941 |