| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -149.1025857 | -149.5743114 | 0.4717256 | 0.0000000 | 149.5743114 | ||||||
| cm-1 | 981.6 | 808.5 | 173.1 | ||||||||
| eV | -4057.288 | 0.122 | -4057.166 | -4070.124 | 0.100 | -4070.024 | 12.836 | 0.021 | 12.858 | 0.000 | 4070.124 |