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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/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
S4 Sulfur tetramer rSS 2.155 2.869 0.714
ONNO NO dimer rNN 2.236 1.701 -0.535
C2H4F2 1,2-difluoroethane rCH 1.093 1.514 0.421
C2H4F2 1,2-difluoroethane rCH 1.093 1.503 0.410
S4 Sulfur tetramer rSS 2.155 2.513 0.358
C2H2+ acetylene cation rCH 1.077 1.313 0.236
Si2H2 disilyne rSiSi 2.215 1.981 -0.234
S4 Sulfur tetramer rSS 1.898 2.123 0.225
Si2H2 disilyne rSiH 1.668 1.462 -0.206
Si2H2 disilyne rSiH 1.668 1.490 -0.178
N2 Nitrogen diatomic rNN 1.213 1.097 -0.116
N2 Nitrogen diatomic rNN 1.213 1.097 -0.116
N2 Nitrogen diatomic rNN 1.098 1.211 0.113
N2 Nitrogen diatomic rNN 1.098 1.211 0.113
Si2H2 disilyne rSiSi 2.215 2.110 -0.105
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
Si2H2 disilyne rSiSi 2.215 2.120 -0.095
SiP Silicon monophosphide rSiP 2.078 1.996 -0.081
S4 Sulfur tetramer rSS 2.155 2.076 -0.079
NaLi lithium sodium rLiNa 2.889 2.951 0.062
C2H2+ acetylene cation rCC 1.253 1.308 0.056
Ar2 Argon diatomic rArAr 3.758 3.813 0.055
HCF Fluoromethylene rCH 1.138 1.085 -0.053
Si2H2 disilyne rSiH 1.668 1.720 0.052
24 molecules.