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

B3PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.9523788     -954.2803820     0.3280032     0.0000000 954.2803820
cm-1   3585.8     3230.7     355.2      
eV -25958.364 0.445 -25957.920 -25967.290 0.401 -25966.889 8.925 0.044 8.969 0.000 25967.290
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).