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

PBEPBE/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 -958.3787730     -958.6763189     0.2975459     0.0000000 958.6763189
cm-1   3687.4     3309.2     378.2      
eV -26078.813 0.457 -26078.355 -26086.909 0.410 -26086.499 8.097 0.047 8.144 0.000 26086.909
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).