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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 BCl3 (Borane, trichloro-)

2009091E

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1402.6810569     -1403.1382240     0.4571670     0.0000000 1403.1382240
cm-1   1584.6     1468.5     116.1      
eV -38168.893 0.196 -38168.696 -38181.333 0.182 -38181.151 12.440 0.014 12.455 0.000 38181.333
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).