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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

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -738.1913996     -738.4640203     0.2726207     0.0000000 738.4640203
cm-1   430.5     575.6     -145.1      
eV -20087.210 0.053 -20087.156 -20094.628 0.071 -20094.557 7.418 -0.018 7.400 0.000 20094.628
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).