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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 monosulfide anion)

2009091E

CISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -738.1552243     -738.4268580     0.2716337     0.0000000 738.4268580
cm-1   417.7     326.2     91.5      
eV -20086.225 0.052 -20086.173 -20093.617 0.040 -20093.576 7.392 0.011 7.403 0.000 20093.617
A scaling factor of 0.9258 was used for the vibrational zero-point energy (VZPE).