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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 | -76.2787984 | -76.5121328 | 0.2333344 | 0.0000000 | 76.5121328 | ||||||
| cm-1 | 7021.4 | 7810.7 | -789.3 | ||||||||
| eV | -2075.652 | 0.871 | -2074.781 | -2082.001 | 0.968 | -2081.033 | 6.349 | -0.098 | 6.251 | 0.000 | 2082.001 |