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 CH2F (fluoromethyl radical)

2009091408

CCSD(T)/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4961766     -138.8175005     0.3213239     0.0000000 138.8175005
cm-1   5785.4     5317.0     468.3      
eV -3768.673 0.717 -3767.955 -3777.416 0.659 -3776.757 8.744 0.058 8.802 0.000 3777.416
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).