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

MP3=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.4928620     -957.7870198     0.2941578     0.0000000 957.7870198
cm-1   4029.1     3631.2     397.9      
eV -26054.706 0.500 -26054.206 -26062.710 0.450 -26062.260 8.004 0.049 8.054 0.000 26062.710
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).