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FAIR Data table S1.a Free energies for dimerisation reactions of X+-CC−.
System ΔG Reactantb ΔG C2 Dissociatedc 1,1-substitution 1,2-substitution
ΔG‡ d ΔΔG‡ e ΔG‡ d ΔΔG‡ e
Me3PCC -1074.304518 117.6 -1074.231749 45.7 -1074.249573 34.5 (83.1)h
Me2SCC -1108.077286 79.6 -1108.022629
-1108.072244f,-1108.064236g		 34.3
3.2, 8.2 		-1108.033959
-1108.115085f 		27.2 (52.4)h
-23.7f
Ar2SCC -1872.442518 64.0 -1872.390305 32.7 -1872.399602 26.9 (37.1)h
Me2SCC + OPh -860.807725 79.6 -860.750788 35.7 -860.778169 18.5
Me2SeCC -5114.8998 77.1 -5114.846938 33.2 -5114.855078 28.1
Me2TeCC -847.881032 82.7 -847.824638 35.4 -847.838789 26.5
MeFCC -431.342838 -2.4 -431.322316 12.9 -431.319081 14.9
MeClCC -1152.180092 32.1 -1152.143950 22.7 -1152.146646 21.0
MeBrCC - 46?? - 22.7 - 21.0
MeICC - 46?? -827.340998 22.7 - 21.0
aSee ΔG at the ωB97XD/Def2-TZVPPD/SCRF=dichloromethane level, data repository collection DOI: 10.14469/hpc/8168 for full details of calculation. bΔG298 for two molecules of reactant. cΔΔG for dissociation of C2 from one molecule of reactant; ΔG for C2 = -75.879882 Hartree and corrected by -28.0 kcal/mol for estimated error in the calculated ΔG for C2. dΔG298 transition state energies in Hartree for TS1, the addition step; for a standard state of 0.044M (1 atm). eΔΔG298‡ activation energies in kcal mol-1 Link to ΔΔG‡ loads a 3D model of the system and transition state normal mode animation. fΔG298 transition state energies in Hartree for TS2. gΔG298 transition state energies in Hartree for TS3. hDifference in energy between TS1 and dissociated reactant; 79.6-27.2 = 52.4 kcal/mol.