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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 | -475.0231082 | -475.3711930 | 0.3480848 | 0.0000000 | 475.3711930 | ||||||
| cm-1 | 4759.2 | 4572.6 | 186.6 | ||||||||
| eV | -12926.036 | 0.590 | -12925.446 | -12935.508 | 0.567 | -12934.941 | 9.472 | 0.023 | 9.495 | 0.000 | 12935.508 |