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

B3PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6549510     -958.9612950     0.3063439     0.0000000 958.9612950
cm-1   3701.4     3325.0     376.4      
eV -26086.328 0.459 -26085.869 -26094.664 0.412 -26094.252 8.336 0.047 8.383 0.000 26094.664
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).