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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -5139.6487756 | -5140.0351228 | 0.3863472 | 0.0000000 | 5140.0351228 | ||||||
cm-1 | 176.3 | 153.8 | 22.6 | ||||||||
eV | -139856.956 | 0.022 | -139856.934 | -139867.469 | 0.019 | -139867.450 | 10.513 | 0.003 | 10.516 | 0.000 | 139867.469 |