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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 | -78.7682447 | -79.0636182 | 0.2953735 | 0.0000000 | 79.0636182 | ||||||
| cm-1 | 12854.0 | 12544.4 | 309.6 | ||||||||
| eV | -2143.393 | 1.594 | -2141.799 | -2151.430 | 1.555 | -2149.875 | 8.038 | 0.038 | 8.076 | 0.000 | 2151.430 |