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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 anion)

2009091E

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -4.9200842     -5.2384267     0.3183425     0.0000000 5.2384267
cm-1   228.3     511.4     -283.1      
eV -133.882 0.028 -133.854 -142.545 0.063 -142.481 8.663 -0.035 8.627 0.000 142.545
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).