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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 | -614.9566141 | -615.1955297 | 0.2389156 | 0.0000000 | 615.1955297 | ||||||
| cm-1 | 128.9 | 237.6 | -108.6 | ||||||||
| eV | -16733.820 | 0.016 | -16733.804 | -16740.322 | 0.029 | -16740.292 | 6.501 | -0.013 | 6.488 | 0.000 | 16740.322 |