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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 anion)

2009091E

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -421.7510199     -422.1765461     0.4255262     0.0000000 422.1765461
cm-1   602.4     572.3     30.1      
eV -11476.429 0.075 -11476.354 -11488.008 0.071 -11487.937 11.579 0.004 11.583 0.000 11488.008
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).