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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B2PLYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3071819     -170.6932106     0.3860287     0.0000000 170.6932106
cm-1   10313.8     10674.9     -361.1      
eV -4634.294 1.279 -4633.015 -4644.798 1.324 -4643.475 10.504 -0.045 10.460 0.000 4644.798
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).