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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 | -639.0803793 | -639.4294886 | 0.3491093 | 0.0000000 | 639.4294886 | ||||||
| cm-1 | 258.0 | 280.1 | -22.1 | ||||||||
| eV | -17390.262 | 0.032 | -17390.230 | -17399.761 | 0.035 | -17399.727 | 9.500 | -0.003 | 9.497 | 0.000 | 17399.761 |