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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 | -130.1020045 | -130.4691504 | 0.3671460 | 0.0000000 | 130.4691504 | ||||||
cm-1 | 2875.3 | 2894.6 | -19.4 | ||||||||
eV | -3540.256 | 0.356 | -3539.899 | -3550.246 | 0.359 | -3549.887 | 9.991 | -0.002 | 9.988 | 0.000 | 3550.246 |