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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 CS2 (Carbon disulfide)

2009091E

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -834.1568514     -834.5213017     0.3644503     0.0000000 834.5213017
cm-1   1273.4     1446.3     -172.9      
eV -22698.562 0.158 -22698.404 -22708.479 0.179 -22708.300 9.917 -0.021 9.896 0.000 22708.479
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).