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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for (dioxymethyl cation)

2009091E

B3LYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -189.2928051     -189.6555220     0.3627169     0.0000000 189.6555220
cm-1   6561.5     6576.9     -15.4      
eV -5150.919 0.814 -5150.106 -5160.789 0.815 -5159.974 9.870 -0.002 9.868 0.000 5160.789
A scaling factor of 0.9654 was used for the vibrational zero-point energy (VZPE).