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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 monophosphide cation)

2009091E

CCD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -629.4884545     -629.7942121     0.3057577     0.0000000 629.7942121
cm-1   239.6     458.6     -219.0      
eV -17129.252 0.030 -17129.222 -17137.572 0.057 -17137.515 8.320 -0.027 8.293 0.000 17137.572
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).