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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 CH3CN- (acetonitrile anion)
Species Name Level
CH3CN- acetonitrile anion HF/6-31G*
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ch3cnq-1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 1.1106 -0.1034 -0.0003 1
2 C -0.3391 0.5114 -0.0001 2
3 N -1.3007 -0.2494 -0.0000 3
4 H 1.1422 -1.1986 -0.0032 4
5 H 1.6690 0.2512 -0.8701 5
6 H 1.6645 0.2453 0.8756 6