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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 | -2671.9625891 | -2672.3948854 | 0.4322963 | 0.0000000 | 2672.3948854 | ||||||
| cm-1 | 369.9 | 324.4 | 45.6 | ||||||||
| eV | -72707.800 | 0.046 | -72707.754 | -72719.563 | 0.040 | -72719.523 | 11.763 | 0.006 | 11.769 | 0.000 | 72719.563 |