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

QCISD/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 -957.7163358     -958.0198181     0.3034823     0.0000000 958.0198181
cm-1   3719.2     3378.8     340.4      
eV -26060.787 0.461 -26060.326 -26069.045 0.419 -26068.626 8.258 0.042 8.300 0.000 26069.045
A scaling factor of 0.9624 was used for the vibrational zero-point energy (VZPE).