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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

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -323.2210961     -323.7786594     0.5575632     0.0000000 323.7786594
cm-1   2125.3     2595.3     -470.0      
eV -8795.293 0.263 -8795.030 -8810.465 0.322 -8810.144 15.172 -0.058 15.114 0.000 8810.465
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).