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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 | -594.4852420 | -594.7895334 | 0.3042915 | 0.0000000 | 594.7895334 | ||||||
| cm-1 | 4035.0 | 3658.1 | 376.8 | ||||||||
| eV | -16176.766 | 0.500 | -16176.266 | -16185.046 | 0.454 | -16184.593 | 8.280 | 0.047 | 8.327 | 0.000 | 16185.046 |