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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 | -2076.8871365 | -2077.1729212 | 0.2857847 | 0.0000000 | 2077.1729212 | ||||||
| cm-1 | 945.9 | 904.4 | 41.4 | ||||||||
| eV | -56514.973 | 0.117 | -56514.856 | -56522.750 | 0.112 | -56522.638 | 7.777 | 0.005 | 7.782 | 0.000 | 56522.750 |