![]() |
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 | -5139.6605617 | -5140.0420487 | 0.3814870 | 0.0000000 | 5140.0420487 | ||||||
cm-1 | 174.1 | 161.9 | 12.2 | ||||||||
eV | -139857.276 | 0.022 | -139857.255 | -139867.657 | 0.020 | -139867.637 | 10.381 | 0.002 | 10.382 | 0.000 | 139867.657 |