![]() |
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 | -5144.7209875 | -5145.1075716 | 0.3865841 | 0.0000000 | 5145.1075716 | ||||||
cm-1 | 181.0 | 159.4 | 21.6 | ||||||||
eV | -139994.978 | 0.022 | -139994.955 | -140005.497 | 0.020 | -140005.477 | 10.519 | 0.003 | 10.522 | 0.000 | 140005.497 |