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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

wB97X-D/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.6302801     -500.0495701     0.4192900     0.0000000 500.0495701
cm-1   7634.7     8462.2     -827.5      
eV -13595.631 0.947 -13594.685 -13607.041 1.049 -13605.992 11.409 -0.103 11.307 0.000 13607.041
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).