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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 | -138.4889542 | -138.8104666 | 0.3215124 | 0.0000000 | 138.8104666 | ||||||
cm-1 | 5765.5 | 5307.0 | 458.5 | ||||||||
eV | -3768.476 | 0.715 | -3767.761 | -3777.225 | 0.658 | -3776.567 | 8.749 | 0.057 | 8.806 | 0.000 | 3777.225 |