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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for CH2CHCH3 (Propene)

2009091E

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -117.4909925     -117.1891353     -0.3018572     0.0000000 117.1891353
cm-1   18969.6     17117.0     1852.5      
eV -3197.092 2.352 -3194.741 -3188.879 2.122 -3186.756 -8.214 0.230 -7.984 0.000 3188.879
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).