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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 | -499.5255102 | -499.9364601 | 0.4109499 | 0.0000000 | 499.9364601 | ||||||
| cm-1 | 6933.6 | 7936.4 | -1002.8 | ||||||||
| eV | -13592.780 | 0.860 | -13591.921 | -13603.963 | 0.984 | -13602.979 | 11.183 | -0.124 | 11.058 | 0.000 | 13603.963 |