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-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6067285     -138.9356913     0.3289627     0.0000000 138.9356913
cm-1   5736.7     5232.1     504.7      
eV -3771.681 0.711 -3770.970 -3780.632 0.649 -3779.984 8.952 0.063 9.014 0.000 3780.632
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).