| |
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 | -2401.3608593 | -2401.7184704 | 0.3576111 | 0.0000000 | 2401.7184704 | ||||||
| cm-1 | 1121.4 | 1177.4 | -56.0 | ||||||||
| eV | -65344.352 | 0.139 | -65344.213 | -65354.083 | 0.146 | -65353.937 | 9.731 | -0.007 | 9.724 | 0.000 | 65354.083 |