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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 | -335.3604290 | -335.6784078 | 0.3179789 | 0.0000000 | 335.6784078 | ||||||
| cm-1 | 2872.0 | 2420.3 | 451.6 | ||||||||
| eV | -9125.621 | 0.356 | -9125.265 | -9134.274 | 0.300 | -9133.974 | 8.653 | 0.056 | 8.709 | 0.000 | 9134.274 |