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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 | -38.0680326 | -38.4663267 | 0.3982941 | 0.0000000 | 38.4663267 | ||||||
cm-1 | 1333.8 | 1349.3 | -15.5 | ||||||||
eV | -1035.884 | 0.165 | -1035.718 | -1046.722 | 0.167 | -1046.555 | 10.838 | -0.002 | 10.836 | 0.000 | 1046.722 |