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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 B2PLYP=FULL/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.417 0.342
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCH 1.099 1.410 0.311
C4H6 1-Methylcyclopropene rCH 1.085 4.197 3.112
C4H6 1-Methylcyclopropene rCH 1.087 3.407 2.320
C4H6 1-Methylcyclopropene rCC 1.476 2.252 0.776
C4H6 1-Methylcyclopropene rCH 1.087 1.821 0.734
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.753 0.655
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
C4H6 1-Methylcyclopropene rCC 1.515 1.086 -0.429
C4H6 1-Methylcyclopropene rCC 1.300 1.508 0.208
CH3SO2NH2 methanesulfonamide rCN 1.207 1.675 0.468
GaP Gallium monophosphide rPGa 2.450 2.236 -0.214
Ar2 Argon diatomic rArAr 3.758 3.948 0.190
Ar2+ Argon diatomic cation rArAr 2.320 2.472 0.152
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.279 0.239
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
S4 Sulfur tetramer rSS 2.155 2.595 0.440
AlP Aluminum monophosphide rAlP 2.400 2.219 -0.181
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
21 molecules.