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

B3LYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -954.3365738     -954.6445935     0.3080197     0.0000000 954.6445935
cm-1   3702.8     3239.8     462.9      
eV -25968.819 0.459 -25968.360 -25977.200 0.402 -25976.799 8.382 0.057 8.439 0.000 25977.200
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).