Sorry. I lost your molecule. Please back up and try again.
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 C4H8O2 (Hydroxyl radical)

2009091E

CCSD(T)=FULL/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2164345     -75.6920160     0.4755815     0.0000000 75.6920160
cm-1   1513.6     1811.4     -297.8      
eV -2046.743 0.188 -2046.556 -2059.685 0.225 -2059.460 12.941 -0.037 12.904 0.000 2059.685
A scaling factor of 0.9656 was used for the vibrational zero-point energy (VZPE).