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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 cation)

2009091E

mPW1PW91/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.7186366     -500.1311612     0.4125246     0.0000000 500.1311612
cm-1   6939.5     7923.5     -983.9      
eV -13598.036 0.860 -13597.175 -13609.261 0.982 -13608.279 11.225 -0.122 11.103 0.000 13609.261
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).