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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 (Methyl fluoride)

2009091E

B97D3/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -139.2862867     -139.7339052     0.4476185     0.0000000 139.7339052
cm-1   7010.0     8287.5     -1277.5      
eV -3790.173 0.869 -3789.303 -3802.353 1.028 -3801.325 12.180 -0.158 12.022 0.000 3802.353
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).