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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -995.082008 |
Energy at 298.15K | |
HF Energy | -994.001249 |
Nuclear repulsion energy | 230.489988 |
A | B | C |
---|---|---|
0.38087 | 0.09264 | 0.08576 |