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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 | -39.4031010 | -39.7597177 | 0.3566166 | 0.0000000 | 39.7597177 | ||||||
| cm-1 | 6718.8 | 6365.0 | 353.8 | ||||||||
| eV | -1072.213 | 0.833 | -1071.380 | -1081.917 | 0.789 | -1081.128 | 9.704 | 0.044 | 9.748 | 0.000 | 1081.917 |