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 C2H4+ (Ethylene cation)

2009091E

MP2/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -77.9402601     -78.3145980     0.3743378     0.0000000 78.3145980
cm-1   10362.9     10720.3     -357.4      
eV -2120.862 1.285 -2119.577 -2131.049 1.329 -2129.719 10.186 -0.044 10.142 0.000 2131.049
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).