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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

B1B95/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.3201792     -170.7079286     0.3877494     0.0000000 170.7079286
cm-1   10424.5     10776.0     -351.5      
eV -4634.648 1.292 -4633.355 -4645.199 1.336 -4643.863 10.551 -0.044 10.508 0.000 4645.199
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).