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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 55
Choose the bonds for C4H6O2 (γ–Butyrolactone)
Species Name Level
C4H6O2 γ–Butyrolactone HF/6-31G*
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atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 C 0.8799 -0.0094 0.0029 1
2 C -0.0194 1.2010 0.1681 2
3 C -1.3959 0.6635 -0.2167 3
4 C -1.2518 -0.8215 0.1266 4
5 O 0.1271 -1.1112 -0.0431 5
6 O 2.0576 -0.0316 -0.0724 6
7 H 0.3400 2.0224 -0.4350 7
8 H 0.0217 1.5076 1.2092 8
9 H -1.5668 0.7868 -1.2804 9
10 H -2.2147 1.1325 0.3131 10
11 H -1.8103 -1.4789 -0.5222 11
12 H -1.5242 -1.0293 1.1548 12