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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 anion)

2009091E

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -433.3681728     -433.7886823     0.4205095     0.0000000 433.7886823
cm-1   610.6     552.9     57.7      
eV -11792.548 0.076 -11792.472 -11803.990 0.069 -11803.922 11.443 0.007 11.450 0.000 11803.990
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).