| |
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 | -440.8117752 | -441.1653538 | 0.3535786 | 0.0000000 | 441.1653538 | ||||||
| cm-1 | 480.5 | 389.6 | 90.9 | ||||||||
| eV | -11995.098 | 0.060 | -11995.039 | -12004.720 | 0.048 | -12004.671 | 9.621 | 0.011 | 9.633 | 0.000 | 12004.720 |