![]() |
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 | -2863.4540956 | -2863.7241079 | 0.2700123 | 0.0000000 | 2863.7241079 | ||||||
cm-1 | 247.6 | 193.7 | 54.0 | ||||||||
eV | -77918.549 | 0.031 | -77918.518 | -77925.896 | 0.024 | -77925.872 | 7.347 | 0.007 | 7.354 | 0.000 | 77925.896 |