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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 | -107.6708363 | -107.9585976 | 0.2877613 | 0.0000000 | 107.9585976 | ||||||
| cm-1 | 2969.6 | 2585.7 | 383.9 | ||||||||
| eV | -2929.872 | 0.368 | -2929.504 | -2937.703 | 0.321 | -2937.382 | 7.830 | 0.048 | 7.878 | 0.000 | 2937.703 |