![]() |
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 | -2476.4579837 | -2476.8315454 | 0.3735617 | 0.0000000 | 2476.8315454 | ||||||
cm-1 | 548.7 | 468.1 | 80.6 | ||||||||
eV | -67387.849 | 0.068 | -67387.781 | -67398.014 | 0.058 | -67397.956 | 10.165 | 0.010 | 10.175 | 0.000 | 67398.014 |