![]() |
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 | -113.8100658 | -114.2054066 | 0.3953408 | 0.0000000 | 114.2054066 | ||||||
cm-1 | 5267.8 | 5679.7 | -411.9 | ||||||||
eV | -3096.929 | 0.653 | -3096.276 | -3107.687 | 0.704 | -3106.983 | 10.758 | -0.051 | 10.707 | 0.000 | 3107.687 |