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/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.2208242     -958.5341498     0.3133257     0.0000000 958.5341498
cm-1   3818.2     3438.2     380.1      
eV -26074.515 0.473 -26074.041 -26083.041 0.426 -26082.614 8.526 0.047 8.573 0.000 26083.041
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).