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

TPSSh/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7384911     -959.0420194     0.3035283     0.0000000 959.0420194
cm-1   3705.0     3326.3     378.7      
eV -26088.601 0.459 -26088.142 -26096.861 0.412 -26096.448 8.259 0.047 8.306 0.000 26096.861
A scaling factor of 0.9587 was used for the vibrational zero-point energy (VZPE).