| |
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 | -435.1372799 | -435.5543059 | 0.4170259 | 0.0000000 | 435.5543059 | ||||||
| cm-1 | 665.5 | 639.6 | 26.0 | ||||||||
| eV | -11840.688 | 0.083 | -11840.605 | -11852.035 | 0.079 | -11851.956 | 11.348 | 0.003 | 11.351 | 0.000 | 11852.035 |