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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 | -75.9522684 | -76.4158910 | 0.4636226 | 0.0000000 | 76.4158910 | ||||||
| cm-1 | 4143.6 | 4717.6 | -574.0 | ||||||||
| eV | -2066.766 | 0.514 | -2066.253 | -2079.382 | 0.585 | -2078.797 | 12.616 | -0.071 | 12.545 | 0.000 | 2079.382 |