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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

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.1820810     -26.6245401     0.4424591     0.0000000 26.6245401
cm-1   4494.3     5545.6     -1051.3      
eV -712.451 0.557 -711.893 -724.491 0.688 -723.803 12.040 -0.130 11.910 0.000 724.491
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).