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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 CH2PH (H2CPH)
Species Name Level
CH2PH H2CPH HF/6-31G*
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ch3p.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0557 1.0624 0.0000 1
2 P 0.0557 -0.5894 0.0000 2
3 H -0.8248 1.6795 0.0000 3
4 H 0.9914 1.5942 0.0000 4
5 H -1.3364 -0.8069 0.0000 5