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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 HSEh1PBE/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.418 0.343
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.399 0.300
C4H6 1-Methylcyclopropene rCH 1.085 4.208 3.123
C4H6 1-Methylcyclopropene rCH 1.087 3.410 2.323
C4H6 1-Methylcyclopropene rCC 1.476 2.255 0.779
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.776 0.678
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.501 0.201
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
He2+ helium diatomic cation rHeHe 1.081 1.182 0.101
LiK Lithium Potassium rLiK 3.270 3.385 0.115
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ne2 Neon diatomic rNeNe 3.100 2.662 -0.438
ClOOCl Dichlorine dioxide rOO 1.426 1.300 -0.126
Ar2 Argon diatomic rArAr 3.758 4.009 0.251
Ar2+ Argon diatomic cation rArAr 2.320 2.571 0.251
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.271 0.231
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.077 -0.163
HSSSH trisulfane rHS 1.344 2.079 0.736
AlP Aluminum monophosphide rAlP 2.400 2.213 -0.187
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
K2 Potassium diatomic rKK 3.905 4.014 0.109
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
27 molecules.