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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 BS (boron sulfide)

2009091E

MP2/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -421.9562782     -422.3580723     0.4017941     0.0000000 422.3580723
cm-1   573.2     577.2     -4.1      
eV -11482.014 0.071 -11481.943 -11492.948 0.072 -11492.876 10.933 -0.001 10.933 0.000 11492.948
A scaling factor of 0.9502 was used for the vibrational zero-point energy (VZPE).