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 | -753.9739342 | -754.0260463 | 0.0521121 | 0.0000000 | 754.0260463 | ||||||
cm-1 | 92.0 | 120.8 | -28.8 | ||||||||
eV | -20516.674 | 0.011 | -20516.663 | -20518.092 | 0.015 | -20518.077 | 1.418 | -0.004 | 1.414 | 0.000 | 20518.092 |