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

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.2527966     -954.5631664     0.3103698     0.0000000 954.5631664
cm-1   3709.3     3222.0     487.3      
eV -25966.539 0.460 -25966.079 -25974.985 0.399 -25974.585 8.446 0.060 8.506 0.000 25974.985
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).