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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 BH3 (boron trihydride)

2009091E

CCSD(T)=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0980594     -26.5385732     0.4405138     0.0000000 26.5385732
cm-1   4572.3     5606.8     -1034.4      
eV -710.164 0.567 -709.597 -722.151 0.695 -721.456 11.987 -0.128 11.859 0.000 722.151
A scaling factor of 0.956 was used for the vibrational zero-point energy (VZPE).