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

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.5027422     -958.8020722     0.2993300     0.0000000 958.8020722
cm-1   3695.5     3326.3     369.2      
eV -26082.186 0.458 -26081.728 -26090.331 0.412 -26089.919 8.145 0.046 8.191 0.000 26090.331
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).