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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 C6H5CHO (silicon monosulfide)

2009091E

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -687.0217708     -687.3994906     0.3777198     0.0000000 687.3994906
cm-1   351.6     358.5     -6.9      
eV -18694.813 0.044 -18694.770 -18705.091 0.044 -18705.047 10.278 -0.001 10.277 0.000 18705.091
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).