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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 | -138.5596126 | -138.8873064 | 0.3276938 | 0.0000000 | 138.8873064 | ||||||
cm-1 | 5750.7 | 5277.7 | 473.0 | ||||||||
eV | -3770.399 | 0.713 | -3769.686 | -3779.316 | 0.654 | -3778.661 | 8.917 | 0.059 | 8.976 | 0.000 | 3779.316 |