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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 BrF (Bromine monofluoride)

2009091E

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2671.9461830     -2672.3756151     0.4294321     0.0000000 2672.3756151
cm-1   387.7     321.3     66.5      
eV -72707.353 0.048 -72707.305 -72719.039 0.040 -72718.999 11.685 0.008 11.694 0.000 72719.039
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).