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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- anion)

2009091E

M06-2X/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -324.0196500     -324.5946562     0.5750063     0.0000000 324.5946562
cm-1   2175.2     2635.2     -460.0      
eV -8817.023 0.270 -8816.753 -8832.670 0.327 -8832.343 15.647 -0.057 15.590 0.000 8832.670
A scaling factor of 0.9462 was used for the vibrational zero-point energy (VZPE).