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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/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.426 0.351
C4H6 1-Methylcyclopropene rCH 1.085 4.207 3.122
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 1.825 0.738
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 1.509 0.439
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
PF3 Phosphorus trifluoride rFP 1.561 1.672 0.111
N2O4 Dinitrogen tetroxide rNN 1.782 1.680 -0.102
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ar2 Argon diatomic rArAr 3.758 3.881 0.123
Ar2+ Argon diatomic cation rArAr 2.320 2.423 0.103
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.088 -0.152
Be2 Beryllium diatomic rBeBe 2.460 4.513 2.053
AlP Aluminum monophosphide rAlP 2.400 2.242 -0.158
AlP Aluminum monophosphide rAlP 2.220 2.105 -0.115
Mg2 Magnesium diatomic rMgMg 3.891 4.536 0.646
21 molecules.