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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 C2H5 (Ethyl radical)

2009091E

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -78.6062833     -78.8971818     0.2908985     0.0000000 78.8971818
cm-1   12950.8     12591.3     359.5      
eV -2138.986 1.606 -2137.380 -2146.901 1.561 -2145.340 7.916 0.045 7.960 0.000 2146.901
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).