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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

CCD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0476933     -26.4826003     0.4349070     0.0000000 26.4826003
cm-1   4524.5     5552.2     -1027.7      
eV -708.794 0.561 -708.233 -720.628 0.688 -719.940 11.834 -0.127 11.707 0.000 720.628
A scaling factor of 0.9465 was used for the vibrational zero-point energy (VZPE).