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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 | -487.9597539 | -488.3411277 | 0.3813738 | 0.0000000 | 488.3411277 | ||||||
| cm-1 | 1189.6 | 1072.3 | 117.3 | ||||||||
| eV | -13278.060 | 0.147 | -13277.913 | -13288.438 | 0.133 | -13288.305 | 10.378 | 0.015 | 10.392 | 0.000 | 13288.438 |