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=FULL/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5432823     -957.8404889     0.2972066     0.0000000 957.8404889
cm-1   3784.7     3432.2     352.5      
eV -26056.078 0.469 -26055.609 -26064.165 0.426 -26063.740 8.087 0.044 8.131 0.000 26064.165
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).