![]() |
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 | -242.5661069 | -242.8645766 | 0.2984697 | 0.0000000 | 242.8645766 | ||||||
cm-1 | 798.1 | 803.2 | -5.1 | ||||||||
eV | -6600.559 | 0.099 | -6600.460 | -6608.681 | 0.100 | -6608.582 | 8.122 | -0.001 | 8.121 | 0.000 | 6608.681 |