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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 B3LYP/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
CH3CHNOH Acetaldoxime rOH 0.956 2.816 1.860
CH3CHNOH Acetaldoxime rCH 1.085 2.092 1.007
CH3CHNOH Acetaldoxime rNO 1.408 2.267 0.859
CH3CHCHCH3 2-Butene, (Z)- rCC 1.506 1.102 -0.404
CH3CHCHCH3 2-Butene, (Z)- rCC 1.346 1.102 -0.244
CH3CHCHCH3 2-Butene, (E)- rCC 1.508 3.066 1.558
CH3CHCHCH3 2-Butene, (E)- rCC 1.347 1.096 -0.251
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.717 0.511
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
Ne2 Neon dimer rNeNe 3.100 3.536 0.436
ClOOCl Dichlorine dioxide rOCl 1.704 1.811 0.106
ClOOCl Dichlorine dioxide rOO 1.426 1.324 -0.101
Ar2 Argon dimer rArAr 3.758 4.339 0.581
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.114 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
Al2 Aluminum diatomic rAlAl 2.701 2.524 -0.177
21 molecules.