| |
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 | -76.9142069 | -77.3260394 | 0.4118325 | 0.0000000 | 77.3260394 | ||||||
| cm-1 | 5498.1 | 5727.1 | -229.0 | ||||||||
| eV | -2092.942 | 0.682 | -2092.260 | -2104.149 | 0.710 | -2103.438 | 11.207 | -0.028 | 11.178 | 0.000 | 2104.149 |