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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 SiF3 (Silicon trifluoride radical)

2009091E

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -301.7856618     -302.1751499     0.3894882     0.0000000 302.1751499
cm-1   1742.0     1604.5     137.6      
eV -8212.005 0.216 -8211.790 -8222.604 0.199 -8222.405 10.599 0.017 10.616 0.000 8222.604
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).