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

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.5307532     -137.8434289     0.3126758     0.0000000 137.8434289
cm-1   5753.3     5316.8     436.5      
eV -3742.402 0.713 -3741.689 -3750.910 0.659 -3750.251 8.508 0.054 8.562 0.000 3750.910
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).