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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

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -422.5532182     -422.9733680     0.4201497     0.0000000 422.9733680
cm-1   585.2     567.3     17.9      
eV -11498.258 0.073 -11498.185 -11509.691 0.070 -11509.620 11.433 0.002 11.435 0.000 11509.691
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).