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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

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -324.1000246     -324.6534621     0.5534375     0.0000000 324.6534621
cm-1   2093.5     2607.1     -513.6      
eV -8819.210 0.260 -8818.951 -8834.270 0.323 -8833.947 15.060 -0.064 14.996 0.000 8834.270
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).