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/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -953.6263527     -953.9401821     0.3138294     0.0000000 953.9401821
cm-1   3581.1     3245.0     336.1      
eV -25949.493 0.444 -25949.049 -25958.032 0.402 -25957.630 8.540 0.042 8.581 0.000 25958.032
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).