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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 HOCH (hydroxycarbene)
Species Name Level
HOCH hydroxycarbene HF/6-31G*
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hoch.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.1196 0.7362 0.0000 1
2 O 0.1196 -0.5621 0.0000 2
3 H -0.9379 1.0618 0.0000 3
4 H -0.7363 -0.9822 0.0000 4