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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 | -138.5685694 | -138.8937024 | 0.3251330 | 0.0000000 | 138.8937024 | ||||||
cm-1 | 5963.0 | 5469.3 | 493.7 | ||||||||
eV | -3770.643 | 0.739 | -3769.903 | -3779.490 | 0.678 | -3778.812 | 8.847 | 0.061 | 8.909 | 0.000 | 3779.490 |