![]() |
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 | -2861.3679045 | -2861.6280163 | 0.2601118 | 0.0000000 | 2861.6280163 | ||||||
cm-1 | 256.2 | 195.6 | 60.5 | ||||||||
eV | -77861.780 | 0.032 | -77861.749 | -77868.858 | 0.024 | -77868.834 | 7.078 | 0.008 | 7.086 | 0.000 | 77868.858 |