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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 | -76.0815706 | -76.6097698 | 0.5281992 | 0.0000000 | 76.6097698 | ||||||
cm-1 | 3417.7 | 2402.7 | 1015.0 | ||||||||
eV | -2070.285 | 0.424 | -2069.861 | -2084.658 | 0.298 | -2084.360 | 14.373 | 0.126 | 14.499 | 0.000 | 2084.658 |