| |
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 | -559.5114897 | -559.9701405 | 0.4586508 | 0.0000000 | 559.9701405 | ||||||
| cm-1 | 429.6 | 373.1 | 56.5 | ||||||||
| eV | -15225.082 | 0.053 | -15225.029 | -15237.562 | 0.046 | -15237.516 | 12.481 | 0.007 | 12.488 | 0.000 | 15237.562 |