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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 | -111.4884756 | -111.7681911 | 0.2797155 | 0.0000000 | 111.7681911 | ||||||
cm-1 | 11088.4 | 11363.6 | -275.3 | ||||||||
eV | -3033.756 | 1.375 | -3032.381 | -3041.367 | 1.409 | -3039.958 | 7.611 | -0.034 | 7.577 | 0.000 | 3041.367 |