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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 | -138.5660426 | -138.8879886 | 0.3219460 | 0.0000000 | 138.8879886 | ||||||
cm-1 | 5775.6 | 5310.8 | 464.8 | ||||||||
eV | -3770.574 | 0.716 | -3769.858 | -3779.334 | 0.658 | -3778.676 | 8.761 | 0.058 | 8.818 | 0.000 | 3779.334 |