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

B2PLYP=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6196676     -138.9373134     0.3176458     0.0000000 138.9373134
cm-1   5737.3     5279.2     458.1      
eV -3772.033 0.711 -3771.322 -3780.677 0.655 -3780.022 8.644 0.057 8.700 0.000 3780.677
A scaling factor of 0.9484 was used for the vibrational zero-point energy (VZPE).