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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 cation)

2009091E

HF/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -0.6023049     -1.1330888     0.5307840     0.0000000 1.1330888
cm-1   1049.5     2074.5     -1025.0      
eV -16.390 0.130 -16.259 -30.833 0.257 -30.576 14.443 -0.127 14.316 0.000 30.833
A scaling factor of 0.9046 was used for the vibrational zero-point energy (VZPE).