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 CHCl2 (dichloromethyl radical)

2009091408

HF/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.1520126     -957.4510274     0.2990149     0.0000000 957.4510274
cm-1   3704.3     3354.5     349.9      
eV -26045.431 0.459 -26044.972 -26053.567 0.416 -26053.152 8.137 0.043 8.180 0.000 26053.567
A scaling factor of 0.9104 was used for the vibrational zero-point energy (VZPE).