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

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -168.3041758     -168.6406664     0.3364906     0.0000000 168.6406664
cm-1   9724.3     10463.8     -739.6      
eV -4579.790 1.206 -4578.584 -4588.946 1.297 -4587.649 9.156 -0.092 9.065 0.000 4588.946
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).