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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 | -95.4223858 | -95.7401182 | 0.3177324 | 0.0000000 | 95.7401182 | ||||||
| cm-1 | 13016.2 | 13562.6 | -546.4 | ||||||||
| eV | -2596.575 | 1.614 | -2594.961 | -2605.221 | 1.682 | -2603.540 | 8.646 | -0.068 | 8.578 | 0.000 | 2605.221 |