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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 | -93.3769722 | -93.7083201 | 0.3313479 | 0.0000000 | 93.7083201 | ||||||
cm-1 | 8315.3 | 8817.3 | -502.0 | ||||||||
eV | -2540.917 | 1.031 | -2539.886 | -2549.933 | 1.093 | -2548.840 | 9.016 | -0.062 | 8.954 | 0.000 | 2549.933 |