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Calculated Ionization Energy for for C3H3N (acrylonitrile)

2009091408

HF/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -169.4339481     -169.7788861     0.3449380     0.0000000 169.7788861
cm-1   10289.0     10834.4     -545.3      
eV -4610.532 1.276 -4609.257 -4619.918 1.343 -4618.575 9.386 -0.068 9.319 0.000 4619.918
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).