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

wB97X-D/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7022098     -139.0250210     0.3228113     0.0000000 139.0250210
cm-1   5998.9     5504.9     494.0      
eV -3774.279 0.744 -3773.535 -3783.063 0.683 -3782.381 8.784 0.061 8.845 0.000 3783.063
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).