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

PBE1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6321595     -138.9632367     0.3310773     0.0000000 138.9632367
cm-1   5703.5     5204.4     499.1      
eV -3772.373 0.707 -3771.666 -3781.382 0.645 -3780.737 9.009 0.062 9.071 0.000 3781.382
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).