![]() |
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 | -6290.6522193 | -6290.9867329 | 0.3345136 | 0.0000000 | 6290.9867329 | ||||||
cm-1 | 4017.7 | 3987.3 | 30.4 | ||||||||
eV | -171177.352 | 0.498 | -171176.854 | -171186.455 | 0.494 | -171185.960 | 9.103 | 0.004 | 9.106 | 0.000 | 171186.455 |