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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 GaH+ (Gallium monohydride cation)

2009091E

HF/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2.2676583     -2.5401688     0.2725105     0.0000000 2.5401688
cm-1   372.3     716.9     -344.7      
eV -61.706 0.046 -61.660 -69.122 0.089 -69.033 7.415 -0.043 7.373 0.000 69.122
A scaling factor of 0.9004 was used for the vibrational zero-point energy (VZPE).