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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

PBEPBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -833.6363278     -834.0109768     0.3746491     0.0000000 834.0109768
cm-1   1199.3     1383.5     -184.3      
eV -22684.398 0.149 -22684.249 -22694.593 0.172 -22694.421 10.195 -0.023 10.172 0.000 22694.593
A scaling factor of 0.9862 was used for the vibrational zero-point energy (VZPE).