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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 | -897.1573722 | -897.5287841 | 0.3714119 | 0.0000000 | 897.5287841 | ||||||
cm-1 | 3681.8 | 3044.7 | 637.1 | ||||||||
eV | -24412.894 | 0.456 | -24412.437 | -24423.000 | 0.377 | -24422.623 | 10.107 | 0.079 | 10.186 | 0.000 | 24423.000 |