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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 | -436.9436780 | -437.2879290 | 0.3442510 | 0.0000000 | 437.2879290 | ||||||
| cm-1 | 5257.6 | 5465.3 | -207.6 | ||||||||
| eV | -11889.842 | 0.652 | -11889.190 | -11899.210 | 0.678 | -11898.532 | 9.368 | -0.026 | 9.342 | 0.000 | 11899.210 |