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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/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -533.9083105     -534.3229527     0.4146422     0.0000000 534.3229527
cm-1   539.3     608.2     -68.8      
eV -14528.384 0.067 -14528.317 -14539.667 0.075 -14539.592 11.283 -0.009 11.274 0.000 14539.667
A scaling factor of 0.9501 was used for the vibrational zero-point energy (VZPE).