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

CCD/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 -957.7095104     -958.0145030     0.3049926     0.0000000 958.0145030
cm-1   3735.4     3380.0     355.5      
eV -26060.601 0.463 -26060.138 -26068.900 0.419 -26068.481 8.299 0.044 8.343 0.000 26068.900
A scaling factor of 0.957 was used for the vibrational zero-point energy (VZPE).