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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(T)/daug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
S4 Sulfur tetramer rSS 2.155 2.878 0.723
C2H4F2 1,2-difluoroethane rCH 1.093 1.517 0.424
S4 Sulfur tetramer rSS 2.155 2.570 0.415
C2H4F2 1,2-difluoroethane rCH 1.093 1.505 0.412
CH2CHCH2F Allyl Fluoride rHC 1.130 1.498 0.368
C2H2+ acetylene cation rCH 1.077 1.318 0.241
S4 Sulfur tetramer rSS 1.898 2.134 0.236
Si2H2 disilyne rSiSi 2.215 1.997 -0.218
Si2H2 disilyne rSiH 1.668 1.464 -0.204
Si2H2 disilyne rSiH 1.668 1.492 -0.176
N2 Nitrogen diatomic rNN 1.098 1.219 0.122
N2 Nitrogen diatomic rNN 1.098 1.219 0.122
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
Si2H2 disilyne rSiSi 2.215 2.123 -0.093
Si2H2 disilyne rSiSi 2.215 2.136 -0.080
SiP Silicon monophosphide rSiP 2.078 2.009 -0.068
C2H2+ acetylene cation rCC 1.253 1.317 0.064
NaLi lithium sodium rLiNa 2.889 2.951 0.062
Si2H2 disilyne rSiH 1.668 1.720 0.052
HCF Fluoromethylene rCH 1.138 1.088 -0.050
22 molecules.