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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

QCISD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0738828     -26.5127742     0.4388914     0.0000000 26.5127742
cm-1   4584.9     5595.8     -1011.0      
eV -709.506 0.568 -708.938 -721.449 0.694 -720.755 11.943 -0.125 11.817 0.000 721.449
A scaling factor of 0.9778 was used for the vibrational zero-point energy (VZPE).