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)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4674561     -138.7818666     0.3144104     0.0000000 138.7818666
cm-1   5755.7     5272.9     482.8      
eV -3767.891 0.714 -3767.177 -3776.447 0.654 -3775.793 8.556 0.060 8.615 0.000 3776.447
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).