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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

MP4=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.0702379     -26.5091666     0.4389287     0.0000000 26.5091666
cm-1   4641.6     5602.3     -960.7      
eV -709.407 0.575 -708.832 -721.351 0.695 -720.657 11.944 -0.119 11.825 0.000 721.351
A scaling factor of 0.9651 was used for the vibrational zero-point energy (VZPE).