return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7104166     -139.0402708     0.3298542     0.0000000 139.0402708
cm-1   5723.3     5231.0     492.3      
eV -3774.502 0.710 -3773.793 -3783.478 0.649 -3782.830 8.976 0.061 9.037 0.000 3783.478
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).