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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 CH3F (Methyl fluoride)

2009091E

B3LYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -139.2942788     -139.7417588     0.4474800     0.0000000 139.7417588
cm-1   6989.6     8262.2     -1272.7      
eV -3790.390 0.867 -3789.523 -3802.567 1.024 -3801.542 12.177 -0.158 12.019 0.000 3802.567
A scaling factor of 0.97 was used for the vibrational zero-point energy (VZPE).