| |
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 | -497.5936423 | -497.9668799 | 0.3732376 | 0.0000000 | 497.9668799 | ||||||
| cm-1 | 532.1 | 438.3 | 93.8 | ||||||||
| eV | -13540.212 | 0.066 | -13540.146 | -13550.368 | 0.054 | -13550.314 | 10.156 | 0.012 | 10.168 | 0.000 | 13550.368 |