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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 (sulfur difluoride)

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 -597.4296497     -597.8063345     0.3766848     0.0000000 597.8063345
cm-1   1106.4     928.1     178.3      
eV -16256.888 0.137 -16256.750 -16267.138 0.115 -16267.023 10.250 0.022 10.272 0.000 16267.138
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).