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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 OH+ (hydoxyl cation)

2009091E

PBEPBEultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.1943051     -75.6793907     0.4850855     0.0000000 75.6793907
cm-1   1486.2     1808.0     -321.7      
eV -2046.141 0.184 -2045.957 -2059.341 0.224 -2059.117 13.200 -0.040 13.160 0.000 2059.341
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).