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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 (carbon monosulfide cation)

2009091E

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -435.1372799     -435.5543059     0.4170259     0.0000000 435.5543059
cm-1   665.5     639.6     26.0      
eV -11840.688 0.083 -11840.605 -11852.035 0.079 -11851.956 11.348 0.003 11.351 0.000 11852.035
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).