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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 | -188.8179068 | -189.1092807 | 0.2913739 | 0.0000000 | 189.1092807 | ||||||
| cm-1 | 4572.0 | 4475.8 | 96.1 | ||||||||
| eV | -5137.997 | 0.567 | -5137.430 | -5145.925 | 0.555 | -5145.370 | 7.929 | 0.012 | 7.941 | 0.000 | 5145.925 |