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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 H2- (hydrogen diatomic anion)

2009091E

HF/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -0.5944988     -1.1313336     0.5368348     0.0000000 1.1313336
cm-1   1096.1     2098.2     -1002.1      
eV -16.177 0.136 -16.041 -30.785 0.260 -30.525 14.608 -0.124 14.484 0.000 30.785
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).