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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 | -488.9916814 | -489.3889445 | 0.3972632 | 0.0000000 | 489.3889445 | ||||||
| cm-1 | 1099.3 | 960.9 | 138.4 | ||||||||
| eV | -13306.140 | 0.136 | -13306.004 | -13316.950 | 0.119 | -13316.831 | 10.810 | 0.017 | 10.827 | 0.000 | 13316.950 |