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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 | -39.9906000 | -40.4437076 | 0.4531077 | 0.0000000 | 40.4437076 | ||||||
| cm-1 | 7785.5 | 9464.0 | -1678.5 | ||||||||
| eV | -1088.200 | 0.965 | -1087.234 | -1100.529 | 1.173 | -1099.356 | 12.330 | -0.208 | 12.122 | 0.000 | 1100.529 |