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

PBEPBEultrafine/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3464234     -958.6459450     0.2995216     0.0000000 958.6459450
cm-1   3730.3     3335.7     394.6      
eV -26077.932 0.462 -26077.470 -26086.083 0.414 -26085.669 8.150 0.049 8.199 0.000 26086.083
A scaling factor of 0.9896 was used for the vibrational zero-point energy (VZPE).