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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 PH3 (Phosphine)
Species Name Level
PH3 Phosphine HF/6-31G*
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ph3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 P 0.0000 0.0000 0.1216 1
2 H 0.0000 1.1982 -0.6081 2
3 H 1.0377 -0.5991 -0.6081 3
4 H -1.0377 -0.5991 -0.6081 4