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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 ClO (Monochlorine monoxide)

2009091E

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -534.1293638     -534.5139333     0.3845696     0.0000000 534.5139333
cm-1   652.8     397.3     255.5      
eV -14534.399 0.081 -14534.318 -14544.864 0.049 -14544.815 10.465 0.032 10.496 0.000 14544.864
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).