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/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 -957.5662873     -957.8698278     0.3035405     0.0000000 957.8698278
cm-1   3912.8     3531.2     381.6      
eV -26056.704 0.485 -26056.219 -26064.964 0.438 -26064.526 8.260 0.047 8.307 0.000 26064.964
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).