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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

QCISD/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -421.9745936     -422.3794555     0.4048619     0.0000000 422.3794555
cm-1   557.0     564.4     -7.4      
eV -11482.513 0.069 -11482.444 -11493.529 0.070 -11493.460 11.017 -0.001 11.016 0.000 11493.529
A scaling factor of 0.9541 was used for the vibrational zero-point energy (VZPE).