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)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6644189     -138.9918572     0.3274384     0.0000000 138.9918572
cm-1   5782.2     5282.9     499.3      
eV -3773.251 0.717 -3772.534 -3782.161 0.655 -3781.506 8.910 0.062 8.972 0.000 3782.161
A scaling factor of 0.9656 was used for the vibrational zero-point energy (VZPE).