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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 | -238.0893701 | -238.4163043 | 0.3269342 | 0.0000000 | 238.4163043 | ||||||
| cm-1 | 4449.6 | 4017.1 | 432.4 | ||||||||
| eV | -6478.741 | 0.552 | -6478.190 | -6487.638 | 0.498 | -6487.140 | 8.896 | 0.054 | 8.950 | 0.000 | 6487.638 |