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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 | -364.2859597 | -364.6979630 | 0.4120033 | 0.0000000 | 364.6979630 | ||||||
cm-1 | 561.9 | 590.3 | -28.4 | ||||||||
eV | -9912.725 | 0.070 | -9912.655 | -9923.936 | 0.073 | -9923.863 | 11.211 | -0.004 | 11.208 | 0.000 | 9923.936 |