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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 | -470.3946481 | -470.7227655 | 0.3281175 | 0.0000000 | 470.7227655 | ||||||
| cm-1 | 2509.3 | 2619.4 | -110.2 | ||||||||
| eV | -12800.089 | 0.311 | -12799.778 | -12809.018 | 0.325 | -12808.693 | 8.929 | -0.014 | 8.915 | 0.000 | 12809.018 |