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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 (phosphorus sulfide)

2009091E

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -738.9286783     -739.2210328     0.2923545     0.0000000 739.2210328
cm-1   414.2     360.1     54.2      
eV -20107.272 0.051 -20107.221 -20115.227 0.045 -20115.183 7.955 0.007 7.962 0.000 20115.227
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).