![]() |
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 | -2833.2376066 | -2833.3955990 | 0.1579924 | 0.0000000 | 2833.3955990 | ||||||
cm-1 | 278.8 | 237.2 | 41.7 | ||||||||
eV | -77096.316 | 0.035 | -77096.282 | -77100.615 | 0.029 | -77100.586 | 4.299 | 0.005 | 4.304 | 0.000 | 77100.615 |