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

PBEPBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.3478577     -958.6465452     0.2986874     0.0000000 958.6465452
cm-1   3687.8     3307.7     380.1      
eV -26077.971 0.457 -26077.514 -26086.099 0.410 -26085.689 8.128 0.047 8.175 0.000 26086.099
A scaling factor of 0.9888 was used for the vibrational zero-point energy (VZPE).