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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

PBE1PBE/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 -323.7168769     -324.2746719     0.5577950     0.0000000 324.2746719
cm-1   2128.0     2567.3     -439.3      
eV -8808.784 0.264 -8808.520 -8823.963 0.318 -8823.644 15.178 -0.054 15.124 0.000 8823.963
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).