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

QCISD(T)/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5685694     -138.8937024     0.3251330     0.0000000 138.8937024
cm-1   5963.0     5469.3     493.7      
eV -3770.643 0.739 -3769.903 -3779.490 0.678 -3778.812 8.847 0.061 8.909 0.000 3779.490
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).