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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 | -895.7271877 | -896.0874816 | 0.3602939 | 0.0000000 | 896.0874816 | ||||||
cm-1 | 3628.5 | 3115.2 | 513.3 | ||||||||
eV | -24373.976 | 0.450 | -24373.526 | -24383.780 | 0.386 | -24383.394 | 9.804 | 0.064 | 9.868 | 0.000 | 24383.780 |