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

CCSD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4528626     -138.7799950     0.3271325     0.0000000 138.7799950
cm-1   5683.9     5202.1     481.7      
eV -3767.494 0.705 -3766.789 -3776.396 0.645 -3775.751 8.902 0.060 8.961 0.000 3776.396
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).