![]() |
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 | -5145.0657501 | -5145.4525068 | 0.3867567 | 0.0000000 | 5145.4525068 | ||||||
cm-1 | 180.5 | 164.7 | 15.8 | ||||||||
eV | -140004.359 | 0.022 | -140004.337 | -140014.883 | 0.020 | -140014.863 | 10.524 | 0.002 | 10.526 | 0.000 | 140014.883 |