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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 | -488.6480190 | -489.0412123 | 0.3931934 | 0.0000000 | 489.0412123 | ||||||
| cm-1 | 1103.9 | 984.3 | 119.6 | ||||||||
| eV | -13296.789 | 0.137 | -13296.652 | -13307.488 | 0.122 | -13307.366 | 10.699 | 0.015 | 10.714 | 0.000 | 13307.488 |