![]() |
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 | -5147.9816940 | -5148.3754283 | 0.3937343 | 0.0000000 | 5148.3754283 | ||||||
cm-1 | 196.9 | 172.4 | 24.5 | ||||||||
eV | -140083.706 | 0.024 | -140083.682 | -140094.420 | 0.021 | -140094.399 | 10.714 | 0.003 | 10.717 | 0.000 | 140094.420 |