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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| 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 | -187.9433966 | -188.2245250 | 0.2811284 | 0.0000000 | 188.2245250 | ||||||
| cm-1 | 4655.8 | 4559.0 | 96.8 | ||||||||
| eV | -5114.200 | 0.577 | -5113.623 | -5121.850 | 0.565 | -5121.285 | 7.650 | 0.012 | 7.662 | 0.000 | 5121.850 |