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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 | -188.6577264 | -188.9504707 | 0.2927443 | 0.0000000 | 188.9504707 | ||||||
| cm-1 | 4539.6 | 4426.8 | 112.8 | ||||||||
| eV | -5133.638 | 0.563 | -5133.075 | -5141.604 | 0.549 | -5141.055 | 7.966 | 0.014 | 7.980 | 0.000 | 5141.604 |