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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 (boron sulfide)

2009091E

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -420.2629353     -420.6938804     0.4309451     0.0000000 420.6938804
cm-1   571.6     553.7     17.9      
eV -11435.936 0.071 -11435.865 -11447.663 0.069 -11447.594 11.727 0.002 11.729 0.000 11447.663
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).