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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 TPSSh/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH3CH2SH ethanethiol rCH 1.095 1.834 0.739
CH3CH2SH ethanethiol rCH 1.095 1.830 0.735
S4 Sulfur tetramer rSS 2.155 2.852 0.697
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 2.538 0.383
CH3CH2SH ethanethiol rCC 1.528 1.834 0.306
CH3CH2SH ethanethiol rCC 1.528 1.830 0.302
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
CH3CH2SH ethanethiol rCS 1.820 1.525 -0.295
S4 Sulfur tetramer rSS 1.898 2.115 0.217
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.145
ClF3 Chlorine trifluoride rFCl 1.597 1.741 0.145
N2 Nitrogen diatomic rNN 1.213 1.095 -0.118
N2 Nitrogen diatomic rNN 1.213 1.095 -0.118
17 molecules.