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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 | -2580.2813324 | -2580.6137815 | 0.3324492 | 0.0000000 | 2580.6137815 | ||||||
| cm-1 | 147.5 | 277.9 | -130.4 | ||||||||
| eV | -70213.026 | 0.018 | -70213.008 | -70222.072 | 0.034 | -70222.038 | 9.046 | -0.016 | 9.030 | 0.000 | 70222.072 |