![]() |
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 | -5122.9147179 | -5123.3034896 | 0.3887717 | 0.0000000 | 5123.3034896 | ||||||
cm-1 | 149.3 | 142.4 | 6.9 | ||||||||
eV | -139401.599 | 0.019 | -139401.580 | -139412.178 | 0.018 | -139412.160 | 10.579 | 0.001 | 10.580 | 0.000 | 139412.178 |