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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 HFCO (formyl fluoride)

2009091E

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -213.2905156     -213.7503195     0.4598040     0.0000000 213.7503195
cm-1   3959.8     4254.1     -294.2      
eV -5803.930 0.491 -5803.439 -5816.442 0.527 -5815.915 12.512 -0.036 12.475 0.000 5816.442
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).