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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 B2 (Boron diatomic)

2009091E

HSEh1PBE/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -49.0130715     -49.3646441     0.3515726     0.0000000 49.3646441
cm-1   192.9     1111.5     -918.6      
eV -1333.714 0.024 -1333.690 -1343.280 0.138 -1343.142 9.567 -0.114 9.453 0.000 1343.280
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).