![]() |
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 | -497.5395673 | -497.9011227 | 0.3615554 | 0.0000000 | 497.9011227 | ||||||
cm-1 | 468.1 | 393.7 | 74.4 | ||||||||
eV | -13538.740 | 0.058 | -13538.682 | -13548.579 | 0.049 | -13548.530 | 9.838 | 0.009 | 9.848 | 0.000 | 13548.579 |