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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 | -2969.6709521 | -2969.9898296 | 0.3188775 | 0.0000000 | 2969.9898296 | ||||||
| cm-1 | 245.0 | 212.9 | 32.1 | ||||||||
| eV | -80808.856 | 0.030 | -80808.826 | -80817.533 | 0.026 | -80817.507 | 8.677 | 0.004 | 8.681 | 0.000 | 80817.533 |