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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 | -555.8224312 | -556.2873821 | 0.4649509 | 0.0000000 | 556.2873821 | ||||||
| cm-1 | 778.6 | 329.0 | 449.5 | ||||||||
| eV | -15124.698 | 0.097 | -15124.601 | -15137.349 | 0.041 | -15137.309 | 12.652 | 0.056 | 12.708 | 0.000 | 15137.349 |