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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 cation)

2009091E

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2675.6749085     -2676.0145644     0.3396559     0.0000000 2676.0145644
cm-1   202.8     217.9     -15.1      
eV -72808.817 0.025 -72808.792 -72818.060 0.027 -72818.033 9.243 -0.002 9.241 0.000 72818.060
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).