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/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.7900895     -959.0948423     0.3047528     0.0000000 959.0948423
cm-1   3686.2     3316.6     369.6      
eV -26090.005 0.457 -26089.548 -26098.298 0.411 -26097.887 8.293 0.046 8.339 0.000 26098.298
A scaling factor of 0.9673 was used for the vibrational zero-point energy (VZPE).