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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 | -1044.4077367 | -1044.6626965 | 0.2549598 | 0.0000000 | 1044.6626965 | ||||||
| cm-1 | 954.6 | 858.6 | 96.0 | ||||||||
| eV | -28419.780 | 0.118 | -28419.661 | -28426.718 | 0.106 | -28426.611 | 6.938 | 0.012 | 6.950 | 0.000 | 28426.718 |