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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 PBEPBE/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
CH3CH2SH ethanethiol rCH 1.095 1.833 0.738
S4 Sulfur tetramer rSS 2.155 2.867 0.712
CH3CH2SH ethanethiol rCH 1.089 1.525 0.436
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.525 0.433
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
S4 Sulfur tetramer rSS 2.155 2.545 0.390
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCC 1.528 1.833 0.305
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
S4 Sulfur tetramer rSS 1.898 2.128 0.230
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.162
N2 Nitrogen diatomic rNN 1.213 1.103 -0.110
N2 Nitrogen diatomic rNN 1.213 1.103 -0.110
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.062
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
20 molecules.