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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

HSEh1PBE/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.5298729     -499.9435020     0.4136292     0.0000000 499.9435020
cm-1   6941.9     8034.8     -1093.0      
eV -13592.899 0.861 -13592.038 -13604.155 0.996 -13603.158 11.255 -0.136 11.120 0.000 13604.155
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).