![]() |
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 | -5119.8112298 | -5120.1816991 | 0.3704693 | 0.0000000 | 5120.1816991 | ||||||
cm-1 | 137.9 | 139.3 | -1.4 | ||||||||
eV | -139317.149 | 0.017 | -139317.132 | -139327.230 | 0.017 | -139327.212 | 10.081 | -0.000 | 10.081 | 0.000 | 139327.230 |