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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 | -1044.5397548 | -1044.8243484 | 0.2845936 | 0.0000000 | 1044.8243484 | ||||||
| cm-1 | 857.5 | 801.0 | 56.5 | ||||||||
| eV | -28423.372 | 0.106 | -28423.266 | -28431.116 | 0.099 | -28431.017 | 7.744 | 0.007 | 7.751 | 0.000 | 28431.116 |