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 -958.6788202     -958.9857723     0.3069521     0.0000000 958.9857723
cm-1   3729.5     3344.8     384.8      
eV -26086.977 0.462 -26086.515 -26095.330 0.415 -26094.915 8.353 0.048 8.400 0.000 26095.330
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).