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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

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -496.4544965     -496.8526358     0.3981392     0.0000000 496.8526358
cm-1   7358.5     8056.8     -698.3      
eV -13509.214 0.912 -13508.302 -13520.048 0.999 -13519.049 10.834 -0.087 10.747 0.000 13520.048
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).