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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 (silicon monofluoride)

2009091E

B3LYPultrafine/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -389.0620063     -389.3425421     0.2805358     0.0000000 389.3425421
cm-1   463.6     380.4     83.2      
eV -10586.916 0.057 -10586.858 -10594.549 0.047 -10594.502 7.634 0.010 7.644 0.000 10594.549
A scaling factor of 0.9704 was used for the vibrational zero-point energy (VZPE).