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=FULLultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.4559643     -958.7561284     0.3001641     0.0000000 958.7561284
cm-1   3870.0     3495.2     374.8      
eV -26080.913 0.480 -26080.433 -26089.081 0.433 -26088.648 8.168 0.046 8.214 0.000 26089.081
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).