| |
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 | -76.9098691 | -77.3153265 | 0.4054574 | 0.0000000 | 77.3153265 | ||||||
| cm-1 | 5514.3 | 5746.9 | -232.6 | ||||||||
| eV | -2092.824 | 0.684 | -2092.140 | -2103.857 | 0.713 | -2103.145 | 11.033 | -0.029 | 11.004 | 0.000 | 2103.857 |