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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 N3P3 (1,​3,​5,​2,​4,​6-​Triazatriphosphorine)
Species Name Level
N3P3 1,​3,​5,​2,​4,​6-​Triazatriphosphorine HF/6-31G*
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n3p3.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 N 0.0000 1.5195 0.0000 1
2 N 1.3159 -0.7597 0.0000 2
3 N -1.3159 -0.7597 0.0000 3
4 P 1.4576 0.8415 0.0000 4
5 P 0.0000 -1.6831 0.0000 5
6 P -1.4576 0.8415 0.0000 6