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 C3H3N (acrylonitrile)

2009091408

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.8420003     -169.2208022     0.3788019     0.0000000 169.2208022
cm-1   10441.7     10808.3     -366.6      
eV -4594.424 1.295 -4593.130 -4604.732 1.340 -4603.392 10.308 -0.045 10.262 0.000 4604.732
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).