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/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.5475097     -957.8414461     0.2939364     0.0000000 957.8414461
cm-1   3754.7     3383.1     371.6      
eV -26056.193 0.466 -26055.727 -26064.191 0.419 -26063.772 7.998 0.046 8.044 0.000 26064.191
A scaling factor of 0.9574 was used for the vibrational zero-point energy (VZPE).