| |
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 | -2968.9307757 | -2969.2671341 | 0.3363584 | 0.0000000 | 2969.2671341 | ||||||
| cm-1 | 260.3 | 227.9 | 32.4 | ||||||||
| eV | -80788.715 | 0.032 | -80788.683 | -80797.868 | 0.028 | -80797.840 | 9.153 | 0.004 | 9.157 | 0.000 | 80797.868 |