![]() |
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 | -2572.6562578 | -2573.0484064 | 0.3921486 | -2572.6558306 | 0.3925759 | ||||||
cm-1 | 1177.1 | 1271.5 | -94.5 | ||||||||
eV | -70005.537 | 0.146 | -70005.391 | -70016.208 | 0.158 | -70016.050 | 10.671 | -0.012 | 10.659 | -70005.525 | 10.683 |