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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
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Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for CH2OH+ (hydroxymethyl cation)
Species Name Level
CH2OH+ hydroxymethyl cation HF/6-31G*
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ch2ohq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.0476 0.6171 0.0000 1
2 O 0.0476 -0.6151 0.0000 2
3 H 1.0129 1.0930 0.0000 3
4 H -0.8701 1.1843 0.0000 4
5 H -0.8088 -1.0593 0.0000 5