| |
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 | -117.5322719 | -117.8052994 | 0.2730275 | 0.0000000 | 117.8052994 | ||||||
| cm-1 | 18408.4 | 18471.5 | -63.1 | ||||||||
| eV | -3198.216 | 2.282 | -3195.933 | -3205.645 | 2.290 | -3203.355 | 7.429 | -0.008 | 7.422 | 0.000 | 3205.645 |