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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 SiSe (Silicon Monoselenide)

2009091E

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2691.0234652     -2691.3922450     0.3687798     0.0000000 2691.3922450
cm-1   276.9     285.3     -8.5      
eV -73226.472 0.034 -73226.438 -73236.507 0.035 -73236.472 10.035 -0.001 10.034 0.000 73236.507
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).