![]() |
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 | -38.7871015 | -39.1700306 | 0.3829291 | 0.0000000 | 39.1700306 | ||||||
cm-1 | 3428.6 | 3630.3 | -201.7 | ||||||||
eV | -1055.451 | 0.425 | -1055.026 | -1065.871 | 0.450 | -1065.421 | 10.420 | -0.025 | 10.395 | 0.000 | 1065.871 |