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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

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -343.6745605     -344.0470169     0.3724564     0.0000000 344.0470169
cm-1   451.9     573.8     -121.8      
eV -9351.860 0.056 -9351.804 -9361.995 0.071 -9361.924 10.135 -0.015 10.120 0.000 9361.995
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).