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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 PBEPBE/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.022 -0.372
NH3NH3 Ammonia Dimer rCC 1.389 1.024 -0.365
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 3.172 1.826
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 2.550 1.044
C3H4 cyclopropene rCH 1.088 2.481 1.393
C3H4 cyclopropene rCH 1.072 2.264 1.192
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.212 -0.354
CH3SO2NH2 methanesulfonamide rCN 1.207 1.703 0.496
GaP Gallium monophosphide rPGa 2.450 2.250 -0.200
Ne2+ Neon dimer cation rNeNe 1.765 1.914 0.149
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
ClOOCl Dichlorine dioxide rOCl 1.704 1.890 0.186
ClOOCl Dichlorine dioxide rOO 1.426 1.274 -0.152
Ar2 Argon dimer rArAr 3.758 4.001 0.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.099 -0.141
AlP Aluminum monophosphide rAlP 2.220 2.092 -0.128
Mg2 Magnesium diatomic rMgMg 3.891 3.502 -0.388
ONNO NO dimer rNN 2.236 2.032 -0.204
20 molecules.