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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 anion)

2009091E

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -597.3232115     -597.6931618     0.3699503     0.0000000 597.6931618
cm-1   1162.8     991.7     171.1      
eV -16253.991 0.144 -16253.847 -16264.058 0.123 -16263.935 10.067 0.021 10.088 0.000 16264.058
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).