| |
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 | -82.3774113 | -82.6875702 | 0.3101589 | 0.0000000 | 82.6875702 | ||||||
| cm-1 | 144.5 | 368.8 | -224.3 | ||||||||
| eV | -2241.603 | 0.018 | -2241.585 | -2250.043 | 0.046 | -2249.997 | 8.440 | -0.028 | 8.412 | 0.000 | 2250.043 |