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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

BLYP/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -497.2315238     -497.6367330     0.4052092     0.0000000 497.6367330
cm-1   6963.5     8077.2     -1113.7      
eV -13530.358 0.863 -13529.494 -13541.384 1.001 -13540.383 11.026 -0.138 10.888 0.000 13541.384
A scaling factor of 0.9945 was used for the vibrational zero-point energy (VZPE).