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

wB97X-D/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -958.6800114     -958.9871606     0.3071492     0.0000000 958.9871606
cm-1   3911.8     3511.8     400.0      
eV -26087.010 0.485 -26086.525 -26095.368 0.435 -26094.932 8.358 0.050 8.408 0.000 26095.368
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).