| |
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 | -2399.8153230 | -2400.1701916 | 0.3548686 | 0.0000000 | 2400.1701916 | ||||||
| cm-1 | 2838.3 | 2878.5 | -40.2 | ||||||||
| eV | -65302.296 | 0.352 | -65301.944 | -65311.952 | 0.357 | -65311.596 | 9.656 | -0.005 | 9.651 | 0.000 | 65311.952 |