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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 HOCl+ (hypochlorous acid cation)

2009091E

B2PLYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -535.4354782     -535.8385803     0.4031021     0.0000000 535.8385803
cm-1   2707.7     2778.4     -70.8      
eV -14569.940 0.336 -14569.605 -14580.909 0.344 -14580.565 10.969 -0.009 10.960 0.000 14580.909
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).