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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCSD/6-311+G(3df,2p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.426 0.351
C4H10O Methyl propyl ether rCC 1.530 1.092 -0.438
C4H10O Methyl propyl ether rCH 1.099 1.404 0.305
C4H6 1-Methylcyclopropene rCH 1.085 4.208 3.123
C4H6 1-Methylcyclopropene rCH 1.087 3.415 2.328
C4H6 1-Methylcyclopropene rCC 1.476 2.256 0.780
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.774 0.676
C4H6 1-Methylcyclopropene rCH 1.098 1.758 0.660
C4H6 1-Methylcyclopropene rCH 1.070 1.508 0.438
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.510 0.210
N2O4 Dinitrogen tetroxide rNN 1.782 1.672 -0.110
Ar2 Argon diatomic rArAr 3.758 3.905 0.147
S4 Sulfur tetramer rSS 2.155 2.054 -0.101
Na2 Sodium diatomic rNaNa 3.079 3.182 0.103
16 molecules.