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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 | -94.9839930 | -95.2912102 | 0.3072172 | 0.0000000 | 95.2912102 | ||||||
| cm-1 | 13007.8 | 13472.8 | -465.0 | ||||||||
| eV | -2584.646 | 1.613 | -2583.033 | -2593.006 | 1.670 | -2591.335 | 8.360 | -0.058 | 8.302 | 0.000 | 2593.006 |