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)/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4682635     -138.7823771     0.3141136     0.0000000 138.7823771
cm-1   5747.7     5270.3     477.4      
eV -3767.913 0.713 -3767.200 -3776.461 0.653 -3775.807 8.547 0.059 8.607 0.000 3776.461
A scaling factor of 0.9628 was used for the vibrational zero-point energy (VZPE).