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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 CS- (carbon monosulfide anion)

2009091E

B97D3/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -435.8195855     -436.2342107     0.4146253     0.0000000 436.2342107
cm-1   670.2     620.8     49.4      
eV -11859.254 0.083 -11859.171 -11870.537 0.077 -11870.460 11.283 0.006 11.289 0.000 11870.537
A scaling factor of 0.9847 was used for the vibrational zero-point energy (VZPE).