![]() |
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 | -5120.4150062 | -5120.7871014 | 0.3720952 | 0.0000000 | 5120.7871014 | ||||||
cm-1 | 182.2 | 168.9 | 13.3 | ||||||||
eV | -139333.578 | 0.023 | -139333.556 | -139343.703 | 0.021 | -139343.683 | 10.125 | 0.002 | 10.127 | 0.000 | 139343.703 |