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=FULL/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4085520     -138.7214605     0.3129085     0.0000000 138.7214605
cm-1   5788.5     5310.5     478.0      
eV -3766.288 0.718 -3765.571 -3774.803 0.658 -3774.144 8.515 0.059 8.574 0.000 3774.803
A scaling factor of 0.9504 was used for the vibrational zero-point energy (VZPE).