| |
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 | -37.9878936 | -38.3593132 | 0.3714196 | 0.0000000 | 38.3593132 | ||||||
| cm-1 | 1371.2 | 1319.0 | 52.2 | ||||||||
| eV | -1033.703 | 0.170 | -1033.533 | -1043.810 | 0.164 | -1043.646 | 10.107 | 0.006 | 10.113 | 0.000 | 1043.810 |