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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 FCO (Carbonyl fluoride)

2009091E

B3PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -212.7317361     -213.0766429     0.3449069     0.0000000 213.0766429
cm-1   2384.8     1756.7     628.1      
eV -5788.725 0.296 -5788.429 -5798.110 0.218 -5797.893 9.385 0.078 9.463 0.000 5798.110
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).