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

CCSD(T)=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5916958     -138.9152865     0.3235907     0.0000000 138.9152865
cm-1   5752.8     5254.6     498.1      
eV -3771.272 0.713 -3770.559 -3780.077 0.651 -3779.426 8.805 0.062 8.867 0.000 3780.077
A scaling factor of 0.958 was used for the vibrational zero-point energy (VZPE).