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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 PS (phosphorus sulfide)

2009091E

QCISD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -738.2485299     -738.5347779     0.2862480     0.0000000 738.5347779
cm-1   404.1     443.9     -39.8      
eV -20088.764 0.050 -20088.714 -20096.553 0.055 -20096.498 7.789 -0.005 7.784 0.000 20096.553
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).