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

B97D3/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7385727     -139.0673593     0.3287866     0.0000000 139.0673593
cm-1   5777.8     5261.7     516.1      
eV -3775.269 0.716 -3774.552 -3784.215 0.652 -3783.563 8.947 0.064 9.011 0.000 3784.215
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).