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

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -956.9421646     -957.2754588     0.3332942     0.0000000 957.2754588
cm-1   3590.0     3263.1     326.8      
eV -26039.721 0.445 -26039.275 -26048.790 0.405 -26048.385 9.069 0.041 9.110 0.000 26048.790
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).