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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 cation)

2009091E

B1B95/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -830.2562073     -830.6256054     0.3693981     0.0000000 830.6256054
cm-1   1317.4     1507.1     -189.6      
eV -22592.420 0.163 -22592.257 -22602.472 0.187 -22602.285 10.052 -0.024 10.028 0.000 22602.472
A scaling factor of 0.9549 was used for the vibrational zero-point energy (VZPE).