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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 | -243.8242965 | -244.2081789 | 0.3838824 | 0.0000000 | 244.2081789 | ||||||
cm-1 | 2848.6 | 3865.2 | -1016.6 | ||||||||
eV | -6634.797 | 0.353 | -6634.443 | -6645.242 | 0.479 | -6644.763 | 10.446 | -0.126 | 10.320 | 0.000 | 6645.242 |