Sorry. I lost your molecule. Please back up and try again.Sorry, I lost your molecule, please back up and select it 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 (acetonitrile anion)

2009091E

MP2=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.9221803     -132.3751625     0.4529822     0.0000000 132.3751625
cm-1   8983.1     9483.7     -500.6      
eV -3589.785 1.114 -3588.671 -3602.111 1.176 -3600.936 12.326 -0.062 12.264 0.000 3602.111
A scaling factor of 0.9344 was used for the vibrational zero-point energy (VZPE).