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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 | -198.7374850 | -199.3239570 | 0.5864720 | 0.0000000 | 199.3239570 | ||||||
| cm-1 | 769.1 | 622.5 | 146.6 | ||||||||
| eV | -5407.922 | 0.095 | -5407.827 | -5423.881 | 0.077 | -5423.804 | 15.959 | 0.018 | 15.977 | 0.000 | 5423.881 |