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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 | -138.6060002 | -138.9322451 | 0.3262449 | 0.0000000 | 138.9322451 | ||||||
cm-1 | 5978.6 | 5465.9 | 512.7 | ||||||||
eV | -3771.661 | 0.741 | -3770.920 | -3780.539 | 0.678 | -3779.861 | 8.878 | 0.064 | 8.941 | 0.000 | 3780.539 |