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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 | -169.3102015 | -169.6969868 | 0.3867853 | 0.0000000 | 169.6969868 | ||||||
cm-1 | 10568.6 | 10981.5 | -412.9 | ||||||||
eV | -4607.165 | 1.310 | -4605.855 | -4617.690 | 1.362 | -4616.328 | 10.525 | -0.051 | 10.474 | 0.000 | 4617.690 |