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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 | -93.0616931 | -93.3755952 | 0.3139021 | 0.0000000 | 93.3755952 | ||||||
cm-1 | 7939.0 | 8934.2 | -995.2 | ||||||||
eV | -2532.337 | 0.984 | -2531.353 | -2540.879 | 1.108 | -2539.771 | 8.542 | -0.123 | 8.418 | 0.000 | 2540.879 |