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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

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -48.9207121     -49.3851476     0.4644355     0.0000000 49.3851476
cm-1   764.7     474.1     290.6      
eV -1331.200 0.095 -1331.105 -1343.838 0.059 -1343.779 12.638 0.036 12.674 0.000 1343.838
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).