![]() |
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 | -5144.3775575 | -5144.7561105 | 0.3785529 | -5144.3724104 | 0.3837000 | ||||||
cm-1 | 187.0 | 155.9 | 31.1 | ||||||||
eV | -139985.632 | 0.023 | -139985.609 | -139995.933 | 0.019 | -139995.914 | 10.301 | 0.004 | 10.305 | -139985.492 | 10.441 |