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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for B2H6 (Diborane)
Species Name Level
B2H6 Diborane HF/6-31G*
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b2h6.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 B 0.8890 0.0000 0.0000 1
2 B -0.8890 0.0000 0.0000 2
3 H 0.0000 0.0000 0.9696 3
4 H 0.0000 0.0000 -0.9696 4
5 H 1.4627 1.0368 0.0000 5
6 H 1.4627 -1.0368 0.0000 6
7 H -1.4627 1.0368 0.0000 7
8 H -1.4627 -1.0368 0.0000 8