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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 wB97X-D/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.823 0.728
S4 Sulfur tetramer rSS 2.155 2.842 0.687
CH3CH2SH ethanethiol rCH 1.089 1.521 0.432
CH3CH2SH ethanethiol rCH 1.092 1.521 0.429
S4 Sulfur tetramer rSS 2.155 2.466 0.311
CH3CH2SH ethanethiol rCS 1.820 1.521 -0.299
CH3CH2SH ethanethiol rCC 1.528 1.823 0.295
S4 Sulfur tetramer rSS 1.898 2.102 0.204
S3 Sulfur trimer rSS 1.917 2.073 0.156
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
ClF3 Chlorine trifluoride rFCl 1.597 1.716 0.119
S4 Sulfur tetramer rSS 2.155 2.047 -0.108
12 molecules.