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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 B3LYP/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
N2 Nitrogen diatomic rNN 1.213 1.104 -0.109
HClO4 perchloric acid rOCl 1.641 1.721 0.080
FSN Thiazyl fluoride rFS 1.643 1.719 0.076
C2 Carbon diatomic rCC 1.243 1.315 0.073
C2 Carbon diatomic rCC 1.243 1.315 0.073
Al2 Aluminum diatomic rAlAl 2.701 2.769 0.068
HClO4 perchloric acid rOCl 1.404 1.472 0.068
OClO Chlorine dioxide rClO 1.470 1.534 0.064
Cl2 Chlorine diatomic rClCl 1.988 2.046 0.058
SCl sulfur monochloride rSCl 1.975 2.029 0.054
HN3 hydrogen azide rNH 0.975 1.028 0.053
AlF Aluminum monofluoride rAlF 1.654 1.706 0.052
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.051
18 molecules.