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

B3PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7255243     -139.0583683     0.3328440     0.0000000 139.0583683
cm-1   5700.4     5194.7     505.7      
eV -3774.913 0.707 -3774.207 -3783.971 0.644 -3783.327 9.057 0.063 9.120 0.000 3783.971
A scaling factor of 0.9631 was used for the vibrational zero-point energy (VZPE).