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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 SF2 (sulfur difluoride)

2009091E

MP2=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -596.8372926     -597.2050641     0.3677716     0.0000000 597.2050641
cm-1   1151.5     964.5     187.0      
eV -16240.769 0.143 -16240.626 -16250.776 0.120 -16250.657 10.008 0.023 10.031 0.000 16250.776
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).