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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 monosulfide cation)

2009091E

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -422.3580040     -422.7732876     0.4152836     0.0000000 422.7732876
cm-1   594.0     574.0     20.0      
eV -11492.946 0.074 -11492.872 -11504.246 0.071 -11504.175 11.300 0.002 11.303 0.000 11504.246
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).