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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

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -435.7308140     -436.1456264     0.4148124     0.0000000 436.1456264
cm-1   682.9     628.3     54.5      
eV -11856.838 0.085 -11856.754 -11868.126 0.078 -11868.048 11.288 0.007 11.294 0.000 11868.126
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).