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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 CH3Cl (Methyl chloride)

2009091E

CCD/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 -499.0045669     -499.4086184     0.4040515     0.0000000 499.4086184
cm-1   7469.7     8061.8     -592.1      
eV -13578.605 0.926 -13577.679 -13589.600 1.000 -13588.600 10.995 -0.073 10.921 0.000 13589.600
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).