| |
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 | -1044.7077552 | -1044.9691756 | 0.2614204 | 0.0000000 | 1044.9691756 | ||||||
| cm-1 | 934.4 | 852.7 | 81.6 | ||||||||
| eV | -28427.944 | 0.116 | -28427.828 | -28435.057 | 0.106 | -28434.952 | 7.114 | 0.010 | 7.124 | 0.000 | 28435.057 |