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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 (Mercapto radical)

2009091E

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -397.7364443     -398.0893385     0.3528942     0.0000000 398.0893385
cm-1   1083.0     1123.6     -40.6      
eV -10822.959 0.134 -10822.825 -10832.562 0.139 -10832.422 9.603 -0.005 9.598 0.000 10832.562
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).