| |
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 | -451.9035577 | -452.1673971 | 0.2638393 | 0.0000000 | 452.1673971 | ||||||
| cm-1 | 574.1 | 606.7 | -32.6 | ||||||||
| eV | -12296.921 | 0.071 | -12296.850 | -12304.101 | 0.075 | -12304.025 | 7.179 | -0.004 | 7.175 | 0.000 | 12304.101 |