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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

QCISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.1291298     -499.5400243     0.4108945     0.0000000 499.5400243
cm-1   7124.6     8008.9     -884.4      
eV -13581.994 0.883 -13581.111 -13593.175 0.993 -13592.182 11.181 -0.110 11.071 0.000 13593.175
A scaling factor of 0.9537 was used for the vibrational zero-point energy (VZPE).