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

TPSSh/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 -138.7594565     -139.0934799     0.3340234     0.0000000 139.0934799
cm-1   5693.8     5185.4     508.4      
eV -3775.837 0.706 -3775.131 -3784.926 0.643 -3784.283 9.089 0.063 9.152 0.000 3784.926
A scaling factor of 0.9673 was used for the vibrational zero-point energy (VZPE).