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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 LSDA/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C4H10O Methyl propyl ether rCC 1.530 1.111 -0.419
C4H10O Methyl propyl ether rCH 1.099 1.389 0.290
CH3SO2NH2 methanesulfonamide rCN 1.207 1.698 0.492
GaP Gallium monophosphide rPGa 2.450 2.216 -0.234
Ne2 Neon diatomic rNeNe 3.100 2.369 -0.731
ClOOCl Dichlorine dioxide rOCl 1.704 1.898 0.193
ClOOCl Dichlorine dioxide rOO 1.426 1.240 -0.186
Ar2 Argon diatomic rArAr 3.758 3.376 -0.382
Ar2+ Argon diatomic cation rArAr 2.320 2.543 0.223
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
HSSSH trisulfane rHS 1.344 2.077 0.733
AlP Aluminum monophosphide rAlP 2.400 2.216 -0.184
AlP Aluminum monophosphide rAlP 2.220 2.084 -0.136
Na2 Sodium diatomic rNaNa 3.079 2.978 -0.101
Mg2 Magnesium diatomic rMgMg 3.891 3.385 -0.505
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
17 molecules.