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 | no | CS | 1A' |
1 | 2 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -478.017586 |
Energy at 298.15K | -478.023778 |
HF Energy | -478.017586 |
Nuclear repulsion energy | 106.543907 |