| |
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 | -608.6034169 | -608.9870096 | 0.3835927 | 0.0000000 | 608.9870096 | ||||||
| cm-1 | 1657.2 | 1359.7 | 297.5 | ||||||||
| eV | -16560.941 | 0.205 | -16560.736 | -16571.379 | 0.169 | -16571.211 | 10.438 | 0.037 | 10.475 | 0.000 | 16571.379 |