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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 | -92.4083736 | -92.8445324 | 0.4361587 | 0.0000000 | 92.8445324 | ||||||
| cm-1 | 3487.1 | 3400.5 | 86.6 | ||||||||
| eV | -2514.560 | 0.432 | -2514.127 | -2526.428 | 0.422 | -2526.007 | 11.868 | 0.011 | 11.879 | 0.000 | 2526.428 |