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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 | -348.7534841 | -349.0822925 | 0.3288084 | 0.0000000 | 349.0822925 | ||||||
cm-1 | 2126.7 | 2149.8 | -23.1 | ||||||||
eV | -9490.065 | 0.264 | -9489.801 | -9499.012 | 0.267 | -9498.746 | 8.947 | -0.003 | 8.944 | 0.000 | 9499.012 |