![]() |
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 | -5120.4110411 | -5120.7832612 | 0.3722201 | 0.0000000 | 5120.7832612 | ||||||
cm-1 | 187.4 | 164.8 | 22.6 | ||||||||
eV | -139333.470 | 0.023 | -139333.447 | -139343.599 | 0.020 | -139343.579 | 10.129 | 0.003 | 10.131 | 0.000 | 139343.599 |