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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 Monoselenide)

2009091E

wB97X-D/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2690.7899878     -2691.1619766     0.3719888     0.0000000 2691.1619766
cm-1   274.5     290.5     -16.0      
eV -73220.119 0.034 -73220.085 -73230.242 0.036 -73230.206 10.122 -0.002 10.120 0.000 73230.242
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).