| |
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 | -438.4016484 | -438.7430896 | 0.3414412 | 0.0000000 | 438.7430896 | ||||||
| cm-1 | 9461.4 | 9733.9 | -272.6 | ||||||||
| eV | -11929.516 | 1.173 | -11928.342 | -11938.807 | 1.207 | -11937.600 | 9.291 | -0.034 | 9.257 | 0.000 | 11938.807 |