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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 | -116.9509311 | -117.2398065 | 0.2888755 | 0.0000000 | 117.2398065 | ||||||
| cm-1 | 14548.0 | 14102.0 | 446.0 | ||||||||
| eV | -3182.397 | 1.804 | -3180.593 | -3190.257 | 1.748 | -3188.509 | 7.861 | 0.055 | 7.916 | 0.000 | 3190.257 |