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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 SCl- (sulfur monochloride anion)

2009091E

HF/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -856.6718492     -857.0023062     0.3304571     -856.5911646 0.4111416
cm-1   309.8     261.7     48.1      
eV -23311.227 0.038 -23311.188 -23320.219 0.032 -23320.186 8.992 0.006 8.998 -23309.031 11.188
A scaling factor of 0.908 was used for the vibrational zero-point energy (VZPE).