| |
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 | -77.9548280 | -78.3222583 | 0.3674304 | 0.0000000 | 78.3222583 | ||||||
| cm-1 | 10421.8 | 10739.6 | -317.8 | ||||||||
| eV | -2121.259 | 1.292 | -2119.967 | -2131.257 | 1.332 | -2129.925 | 9.998 | -0.039 | 9.959 | 0.000 | 2131.257 |