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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 | -138.6069192 | -138.9321306 | 0.3252114 | 0.0000000 | 138.9321306 | ||||||
cm-1 | 5968.0 | 5469.9 | 498.2 | ||||||||
eV | -3771.686 | 0.740 | -3770.946 | -3780.536 | 0.678 | -3779.857 | 8.849 | 0.062 | 8.911 | 0.000 | 3780.536 |