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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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -499.6850752     -500.0986536     0.4135784     0.0000000 500.0986536
cm-1   6995.5     7899.7     -904.2      
eV -13597.122 0.867 -13596.255 -13608.376 0.979 -13607.397 11.254 -0.112 11.142 0.000 13608.376
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).