![]() |
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 | -111.5480169 | -111.8384144 | 0.2903976 | 0.0000000 | 111.8384144 | ||||||
cm-1 | 11045.2 | 11299.9 | -254.7 | ||||||||
eV | -3035.376 | 1.369 | -3034.006 | -3043.278 | 1.401 | -3041.877 | 7.902 | -0.032 | 7.871 | 0.000 | 3043.278 |