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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 SiP (Silicon monophosphide)

2009091E

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -630.1345597     -630.4572098     0.3226501     0.0000000 630.4572098
cm-1   232.7     294.6     -61.9      
eV -17146.833 0.029 -17146.805 -17155.613 0.037 -17155.577 8.780 -0.008 8.772 0.000 17155.613
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).