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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 | -342.7893046 | -343.1454196 | 0.3561150 | 0.0000000 | 343.1454196 | ||||||
| cm-1 | 5100.4 | 5135.5 | -35.2 | ||||||||
| eV | -9327.771 | 0.632 | -9327.139 | -9337.462 | 0.637 | -9336.825 | 9.690 | -0.004 | 9.686 | 0.000 | 9337.462 |