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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 | -213.2905156 | -213.7503195 | 0.4598040 | 0.0000000 | 213.7503195 | ||||||
| cm-1 | 3959.8 | 4254.1 | -294.2 | ||||||||
| eV | -5803.930 | 0.491 | -5803.439 | -5816.442 | 0.527 | -5815.915 | 12.512 | -0.036 | 12.475 | 0.000 | 5816.442 |