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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 CH3PH3+ (methyl phosphine, protonated)
Species Name Level
CH3PH3+ methyl phosphine, protonated HF/6-31G*
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ch3ph3q1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0000 0.0000 -1.2239 1
2 P 0.0000 0.0000 0.5872 2
3 H 0.0000 -1.0210 -1.5852 3
4 H -0.8842 0.5105 -1.5852 4
5 H 0.8842 0.5105 -1.5852 5
6 H 0.0000 1.2826 1.0968 6
7 H -1.1107 -0.6413 1.0968 7
8 H 1.1107 -0.6413 1.0968 8