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

BLYP/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7315441     -139.0620422     0.3304982     0.0000000 139.0620422
cm-1   5680.0     5157.9     522.1      
eV -3775.077 0.704 -3774.373 -3784.071 0.639 -3783.431 8.993 0.065 9.058 0.000 3784.071
A scaling factor of 0.9981 was used for the vibrational zero-point energy (VZPE).