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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 cation)

2009091E

MP2/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -47.3635173     -47.7889975     0.4254801     0.0000000 47.7889975
cm-1   560.5     539.4     21.1      
eV -1288.827 0.069 -1288.757 -1300.405 0.067 -1300.338 11.578 0.003 11.581 0.000 1300.405
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).