![]() |
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 | -2669.1445871 | -2669.5703952 | 0.4258081 | 0.0000000 | 2669.5703952 | ||||||
cm-1 | 380.9 | 324.4 | 56.5 | ||||||||
eV | -72631.118 | 0.047 | -72631.071 | -72642.705 | 0.040 | -72642.665 | 11.587 | 0.007 | 11.594 | 0.000 | 72642.705 |