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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

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -833.8887452     -834.2604105     0.3716653     0.0000000 834.2604105
cm-1   1206.3     1454.1     -247.8      
eV -22691.267 0.150 -22691.117 -22701.380 0.180 -22701.200 10.114 -0.031 10.083 0.000 22701.380
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).