| |
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 | -399.6660899 | -399.8942930 | 0.2282032 | 0.0000000 | 399.8942930 | ||||||
| cm-1 | 98.7 | 50.8 | 47.9 | ||||||||
| eV | -10875.467 | 0.012 | -10875.455 | -10881.677 | 0.006 | -10881.671 | 6.210 | 0.006 | 6.216 | 0.000 | 10881.677 |