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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 | -622.1927267 | -622.5165224 | 0.3237956 | 0.0000000 | 622.5165224 | ||||||
| cm-1 | 66.5 | 166.4 | -99.9 | ||||||||
| eV | -16930.725 | 0.008 | -16930.717 | -16939.536 | 0.021 | -16939.515 | 8.811 | -0.012 | 8.799 | 0.000 | 16939.536 |