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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 (Monochlorine monoxide)

2009091E

MP2=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -534.2443992     -534.6305148     0.3861157     0.0000000 534.6305148
cm-1   656.1     406.3     249.8      
eV -14537.529 0.081 -14537.448 -14548.036 0.050 -14547.986 10.507 0.031 10.538 0.000 14548.036
A scaling factor of 0.9527 was used for the vibrational zero-point energy (VZPE).