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

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.7373480     -954.0648725     0.3275244     0.0000000 954.0648725
cm-1   3618.6     3254.9     363.7      
eV -25952.513 0.449 -25952.064 -25961.425 0.404 -25961.022 8.912 0.045 8.957 0.000 25961.425
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).