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

MP4=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -957.6891454     -957.9776272     0.2884818     0.0000000 957.9776272
cm-1   3763.1     3411.5     351.6      
eV -26060.047 0.467 -26059.580 -26067.897 0.423 -26067.474 7.850 0.044 7.894 0.000 26067.897
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).