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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 | -5144.7208414 | -5145.1072406 | 0.3863992 | 0.0000000 | 5145.1072406 | ||||||
cm-1 | 171.0 | 153.8 | 17.2 | ||||||||
eV | -139994.974 | 0.021 | -139994.952 | -140005.488 | 0.019 | -140005.469 | 10.514 | 0.002 | 10.517 | 0.000 | 140005.488 |