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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 B2H6+ (Diborane cation)

2009091E

PBEPBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -52.7765240     -53.1713962     0.3948722     0.0000000 53.1713962
cm-1   11701.6     13323.1     -1621.5      
eV -1436.122 1.451 -1434.671 -1446.867 1.652 -1445.215 10.745 -0.201 10.544 0.000 1446.867
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).