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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 BH4- (borohydride anion)
Species Name Level
BH4- borohydride anion HF/6-31G*
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bh4q-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 B 0.0000 0.0000 0.0000 1
2 H 0.7177 0.7177 0.7177 2
3 H -0.7177 -0.7177 0.7177 3
4 H -0.7177 0.7177 -0.7177 4
5 H 0.7177 -0.7177 -0.7177 5