![]() |
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 | -242.4997517 | -242.8897505 | 0.3899987 | 0.0000000 | 242.8897505 | ||||||
cm-1 | 2745.9 | 3854.9 | -1109.0 | ||||||||
eV | -6598.754 | 0.340 | -6598.413 | -6609.366 | 0.478 | -6608.888 | 10.612 | -0.138 | 10.475 | 0.000 | 6609.366 |