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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 | -92.7069469 | -93.1918389 | 0.4848919 | 0.0000000 | 93.1918389 | ||||||
| cm-1 | 3436.9 | 3388.3 | 48.7 | ||||||||
| eV | -2522.684 | 0.426 | -2522.258 | -2535.879 | 0.420 | -2535.459 | 13.195 | 0.006 | 13.201 | 0.000 | 2535.879 |