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

MP3=FULL/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 -138.4402549     -138.7691188     0.3288639     0.0000000 138.7691188
cm-1   6020.7     5509.3     511.4      
eV -3767.151 0.746 -3766.404 -3776.100 0.683 -3775.417 8.949 0.063 9.012 0.000 3776.100
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).