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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 | -95.3387303 | -95.6591976 | 0.3204673 | 0.0000000 | 95.6591976 | ||||||
| cm-1 | 13045.1 | 13540.5 | -495.4 | ||||||||
| eV | -2594.299 | 1.617 | -2592.681 | -2603.019 | 1.679 | -2601.340 | 8.720 | -0.061 | 8.659 | 0.000 | 2603.019 |