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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 | -2572.1067371 | -2572.5356759 | 0.4289387 | 0.0000000 | 2572.5356759 | ||||||
| cm-1 | 1196.9 | 1281.9 | -85.0 | ||||||||
| eV | -69990.584 | 0.148 | -69990.435 | -70002.256 | 0.159 | -70002.097 | 11.672 | -0.011 | 11.661 | 0.000 | 70002.256 |