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

MP4/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 -957.5750906     -957.8720783     0.2969877     0.0000000 957.8720783
cm-1   3730.6     3400.0     330.7      
eV -26056.943 0.463 -26056.481 -26065.025 0.422 -26064.603 8.081 0.041 8.122 0.000 26065.025
A scaling factor of 0.9769 was used for the vibrational zero-point energy (VZPE).