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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

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.7352593     -500.1507119     0.4154527     0.0000000 500.1507119
cm-1   6933.7     7992.5     -1058.8      
eV -13598.488 0.860 -13597.628 -13609.793 0.991 -13608.802 11.305 -0.131 11.174 0.000 13609.793
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).