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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

MP2/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -170.0713930     -170.4939985     0.4226055     0.0000000 170.4939985
cm-1   10525.7     10533.0     -7.3      
eV -4627.878 1.305 -4626.573 -4639.378 1.306 -4638.072 11.500 -0.001 11.499 0.000 4639.378
A scaling factor of 0.9529 was used for the vibrational zero-point energy (VZPE).