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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

LSDA/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -25.9479258     -26.4057321     0.4578063     0.0000000 26.4057321
cm-1   4360.4     5504.1     -1143.7      
eV -706.079 0.541 -705.538 -718.537 0.682 -717.854 12.458 -0.142 12.316 0.000 718.537
A scaling factor of 0.9797 was used for the vibrational zero-point energy (VZPE).