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

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7325254     -959.0399702     0.3074448     0.0000000 959.0399702
cm-1   3732.2     3334.6     397.6      
eV -26088.439 0.463 -26087.976 -26096.805 0.413 -26096.391 8.366 0.049 8.415 0.000 26096.805
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).