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 | -588.8185625 | -589.1687180 | 0.3501555 | 0.0000000 | 589.1687180 | ||||||
cm-1 | 1980.4 | 1723.6 | 256.8 | ||||||||
eV | -16022.568 | 0.246 | -16022.322 | -16032.096 | 0.214 | -16031.882 | 9.528 | 0.032 | 9.560 | 0.000 | 16032.096 |