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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 BF3 (Borane, trifluoro-)

2009091E

LSDA/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -322.5003253     -323.0625998     0.5622745     0.0000000 323.0625998
cm-1   2108.2     2613.4     -505.1      
eV -8775.680 0.261 -8775.419 -8790.980 0.324 -8790.656 15.300 -0.063 15.238 0.000 8790.980
A scaling factor of 0.9887 was used for the vibrational zero-point energy (VZPE).