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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)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0497477     -26.4846956     0.4349479     0.0000000 26.4846956
cm-1   4513.7     5598.4     -1084.7      
eV -708.850 0.560 -708.290 -720.685 0.694 -719.991 11.836 -0.134 11.701 0.000 720.685
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).