| |
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 | -499.7230938 | -500.1380447 | 0.4149509 | 0.0000000 | 500.1380447 | ||||||
| cm-1 | 6952.6 | 8010.0 | -1057.4 | ||||||||
| eV | -13598.157 | 0.862 | -13597.295 | -13609.448 | 0.993 | -13608.455 | 11.291 | -0.131 | 11.160 | 0.000 | 13609.448 |