![]() |
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 | -130.0695976 | -130.4454017 | 0.3758041 | 0.0000000 | 130.4454017 | ||||||
cm-1 | 3022.2 | 3170.1 | -147.9 | ||||||||
eV | -3539.374 | 0.375 | -3538.999 | -3549.600 | 0.393 | -3549.207 | 10.226 | -0.018 | 10.208 | 0.000 | 3549.600 |