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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 | -188.8283973 | -189.1669761 | 0.3385787 | 0.0000000 | 189.1669761 | ||||||
| cm-1 | 6609.6 | 6535.0 | 74.6 | ||||||||
| eV | -5138.282 | 0.819 | -5137.463 | -5147.495 | 0.810 | -5146.685 | 9.213 | 0.009 | 9.222 | 0.000 | 5147.495 |