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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 SF+ (Bromine monofluoride)

2009091E

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2673.5087617     -2673.9442242     0.4354624     0.0000000 2673.9442242
cm-1   373.3     319.4     53.9      
eV -72749.873 0.046 -72749.827 -72761.723 0.040 -72761.683 11.850 0.007 11.856 0.000 72761.723
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).