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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 H2S2 (Disulfane)

2009091E

MP2=FULL/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -796.4503307     -796.7832448     0.3329141     0.0000000 796.7832448
cm-1   3986.8     3949.5     37.3      
eV -21672.516 0.494 -21672.021 -21681.575 0.490 -21681.085 9.059 0.005 9.064 0.000 21681.575
A scaling factor of 0.9564 was used for the vibrational zero-point energy (VZPE).