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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 CH3CHCH3 (Isopropyl radical)

2009091E

M06-2X/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -118.1303383     -118.3985806     0.2682423     0.0000000 118.3985806
cm-1   18588.1     18631.3     -43.2      
eV -3214.490 2.305 -3212.185 -3221.789 2.310 -3219.479 7.299 -0.005 7.294 0.000 3221.789
A scaling factor of 0.947 was used for the vibrational zero-point energy (VZPE).