![]() |
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 | -5146.7165920 | -5147.1100060 | 0.3934140 | 0.0000000 | 5147.1100060 | ||||||
cm-1 | 183.9 | 161.8 | 22.1 | ||||||||
eV | -140049.281 | 0.023 | -140049.258 | -140059.986 | 0.020 | -140059.966 | 10.705 | 0.003 | 10.708 | 0.000 | 140059.986 |