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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 SiN+ (silicon mononitride cation)

2009091E

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -343.7429900     -344.1142672     0.3712772     0.0000000 344.1142672
cm-1   443.6     560.5     -116.9      
eV -9353.722 0.055 -9353.667 -9363.825 0.069 -9363.756 10.103 -0.014 10.088 0.000 9363.825
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).