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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

B1B95/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.7648320     -500.1728934     0.4080613     0.0000000 500.1728934
cm-1   6965.8     7965.5     -999.7      
eV -13599.293 0.864 -13598.429 -13610.397 0.988 -13609.409 11.104 -0.124 10.980 0.000 13610.397
A scaling factor of 0.9571 was used for the vibrational zero-point energy (VZPE).