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

HSEh1PBE/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8423761     -138.1769399     0.3345639     0.0000000 138.1769399
cm-1   5694.2     5172.4     521.8      
eV -3750.882 0.706 -3750.176 -3759.986 0.641 -3759.344 9.104 0.065 9.169 0.000 3759.986
A scaling factor of 0.9599 was used for the vibrational zero-point energy (VZPE).