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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 NS (Mononitrogen monosulfide)

2009091E

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -451.6243247     -451.9540177     0.3296929     0.0000000 451.9540177
cm-1   785.7     424.1     361.6      
eV -12289.323 0.097 -12289.225 -12298.294 0.053 -12298.242 8.971 0.045 9.016 0.000 12298.294
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).