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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- (Methyl alcohol)

2009091E

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -115.0211663     -115.4175178     0.3963515     0.0000000 115.4175178
cm-1   10100.6     10855.1     -754.6      
eV -3129.885 1.252 -3128.633 -3140.670 1.346 -3139.325 10.785 -0.094 10.692 0.000 3140.670
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).