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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 | -138.7767549 | -139.1079683 | 0.3312134 | 0.0000000 | 139.1079683 | ||||||
cm-1 | 5739.3 | 5231.1 | 508.2 | ||||||||
eV | -3776.308 | 0.712 | -3775.596 | -3785.320 | 0.649 | -3784.672 | 9.013 | 0.063 | 9.076 | 0.000 | 3785.320 |