| |
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 | -559.3955962 | -559.8570620 | 0.4614658 | 0.0000000 | 559.8570620 | ||||||
| cm-1 | 450.1 | 378.7 | 71.4 | ||||||||
| eV | -15221.928 | 0.056 | -15221.872 | -15234.485 | 0.047 | -15234.438 | 12.557 | 0.009 | 12.566 | 0.000 | 15234.485 |