![]() |
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 | -75.9820162 | -76.4380797 | 0.4560634 | 0.0000000 | 76.4380797 | ||||||
cm-1 | 3911.5 | 4473.7 | -562.1 | ||||||||
eV | -2067.576 | 0.485 | -2067.091 | -2079.986 | 0.555 | -2079.431 | 12.410 | -0.070 | 12.340 | 0.000 | 2079.986 |