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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7547853     -139.0852585     0.3304732     0.0000000 139.0852585
cm-1   5694.6     5195.9     498.7      
eV -3775.710 0.706 -3775.004 -3784.702 0.644 -3784.058 8.993 0.062 9.054 0.000 3784.702
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).