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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 SiS (silicon monosulfide)

2009091E

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -687.3431098     -687.7194141     0.3763043     0.0000000 687.7194141
cm-1   338.9     345.7     -6.8      
eV -18703.557 0.042 -18703.515 -18713.797 0.043 -18713.754 10.240 -0.001 10.239 0.000 18713.797
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).