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

MP4=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5216748     -138.8371250     0.3154501     0.0000000 138.8371250
cm-1   5752.9     5310.9     442.0      
eV -3769.366 0.713 -3768.653 -3777.950 0.658 -3777.292 8.584 0.055 8.639 0.000 3777.950
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).