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/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 -170.4143572     -170.8023305     0.3879733     0.0000000 170.8023305
cm-1   10323.5     10721.3     -397.8      
eV -4637.210 1.280 -4635.931 -4647.768 1.329 -4646.439 10.557 -0.049 10.508 0.000 4647.768
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).