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

MP2/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6710864     -957.9666521     0.2955657     0.0000000 957.9666521
cm-1   3721.2     3368.7     352.5      
eV -26059.556 0.461 -26059.094 -26067.598 0.418 -26067.181 8.043 0.044 8.086 0.000 26067.598
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).