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

BLYP/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7737966     -139.1029129     0.3291163     0.0000000 139.1029129
cm-1   5718.1     5185.3     532.8      
eV -3776.227 0.709 -3775.518 -3785.183 0.643 -3784.540 8.956 0.066 9.022 0.000 3785.183
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).