| |
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 | -405.2784270 | -405.5651230 | 0.2866960 | 0.0000000 | 405.5651230 | ||||||
| cm-1 | 168.2 | 287.1 | -118.8 | ||||||||
| eV | -11028.187 | 0.021 | -11028.166 | -11035.988 | 0.036 | -11035.953 | 7.801 | -0.015 | 7.787 | 0.000 | 11035.988 |