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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 SiCl3 (trichlorosilyl radical)

2009091E

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1661.7341736     -1662.0679890     0.3338154     0.0000000 1662.0679890
cm-1   1038.2     858.8     179.3      
eV -45218.086 0.129 -45217.958 -45227.170 0.106 -45227.064 9.084 0.022 9.106 0.000 45227.170
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).