![]() |
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 | -2863.3949227 | -2863.6667018 | 0.2717790 | 0.0000000 | 2863.6667018 | ||||||
cm-1 | 248.5 | 191.6 | 56.9 | ||||||||
eV | -77916.938 | 0.031 | -77916.908 | -77924.334 | 0.024 | -77924.310 | 7.395 | 0.007 | 7.403 | 0.000 | 77924.334 |