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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 | -128.2709474 | -128.5802387 | 0.3092913 | 0.0000000 | 128.5802387 | ||||||
cm-1 | 2441.5 | 2631.0 | -189.4 | ||||||||
eV | -3490.430 | 0.303 | -3490.127 | -3498.846 | 0.326 | -3498.520 | 8.416 | -0.023 | 8.393 | 0.000 | 3498.846 |