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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

CCD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2688.5967310     -2688.9606504     0.3639194     0.0000000 2688.9606504
cm-1   340.5     286.8     53.6      
eV -73160.438 0.042 -73160.395 -73170.340 0.036 -73170.305 9.903 0.007 9.909 0.000 73170.340
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).