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FAIR Data table.aEquilibrium Formation of a Stable All-Silicon Version of a 1,3-Cyclobutandiyl
SystemΔG298bΔΔG298 kcal/molIsosurfacePIDf
1 -3210.135309 -6775
2 + -793.297197 6772
1+2 (isolated) = -4,003.432506 0.0 -
1+2 (complex) -4003.427799 +3.0NCI surfacec 6827
3 (singlet) -4003.441398 -5.6 HOMOd 6774
LUMOd
NCI surfacec
3 (triplet) -4003.428053 +2.8 Spin Density e 3584
4 (singlet) -4003.442168 -6.1 NCI surface d 6780
4 (triplet) -4003.408692 +14.4 Spin Density e 6781
aThis FAIR table has a DOI 10.14469/hpc/6798. The overall FAIR data collection has DOI: 10.14469/hpc/6773. bTotal thermal free energy, Hartree. Invoke hyperlink to load 3D-coordinates from data repository for a B3LYP+GD3BJ/6-311G(d,p)/SCRF=toluene model. cNon-covalent-interaction surface. Colour code: blue=highly stabilizing, green=weakly stabilizing, yellow=weakly destabilising. dMolecular orbital isosurface, contoured at 0.02au. eSpin density isosurface, contoured at 0.0004au. fFAIR Data persistent identifier for full dataset, resolved as e.g. https://doi.org/10.14469/hpc/6774