| |
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 | -499.5088065 | -499.9167651 | 0.4079586 | 0.0000000 | 499.9167651 | ||||||
| cm-1 | 6967.0 | 7971.4 | -1004.5 | ||||||||
| eV | -13592.326 | 0.864 | -13591.462 | -13603.427 | 0.988 | -13602.439 | 11.101 | -0.125 | 10.977 | 0.000 | 13603.427 |