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

B2PLYP=FULL/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4301590     -958.7268030     0.2966440     0.0000000 958.7268030
cm-1   3863.7     3494.9     368.8      
eV -26080.211 0.479 -26079.732 -26088.283 0.433 -26087.850 8.072 0.046 8.118 0.000 26088.283
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).