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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

G3

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -422.4026430     -422.8153410     0.4126980     0.0000000 422.8153410
cm-1   663.5     631.6     31.9      
eV -11494.160 0.082 -11494.078 -11505.391 0.078 -11505.312 11.230 0.004 11.234 0.000 11505.391
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).