| |
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 | -112.5584427 | -113.0634703 | 0.5050276 | 0.0000000 | 113.0634703 | ||||||
| cm-1 | 1070.5 | 1031.7 | 38.8 | ||||||||
| eV | -3062.871 | 0.133 | -3062.738 | -3076.613 | 0.128 | -3076.486 | 13.742 | 0.005 | 13.747 | 0.000 | 3076.613 |