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/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -35.0863035     -35.3912328     0.3049293     0.0000000 35.3912328
cm-1   3709.9     3379.8     330.1      
eV -954.747 0.460 -954.287 -963.044 0.419 -962.625 8.298 0.041 8.338 0.000 963.044
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).