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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 QCISD(TQ)=FULL/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.101 -0.299
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.400 2.225 -0.175
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
AlP Aluminum monophosphide rAlP 2.260 2.101 -0.159
Be2 Beryllium diatomic rBeBe 2.460 2.327 -0.133
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
AlP Aluminum monophosphide rAlP 2.220 2.101 -0.119
B2 Boron diatomic rBB 1.590 1.519 -0.071
C2 Carbon diatomic rCC 1.243 1.313 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.714 -0.051
16 molecules.