Bromination of benzene

FAIR Data table.^c Bromination of benzene
System^a	ΔΔG₂₉₈	DOI^b	IRC Animation	IRC, DOI^b
4Br₂
Benzene + 4Br₂	12.2	189750	-	-
S_EAr concerted substitution, Cs, 1-ve FC	36.5	189722	IRC	189769,189770
S_EAr concerted substitution, Cs, 1-ve FC	26.5	191241	IRC NCI	191247
Bromobenzene + HBr + 3Br₂	2.0	189771	-	-
Separated Bromobenzene + HBr + 3Br₂	-12.7 (-15.0)^d	191252, 191253 191254,^d 195500^d	-	-
^aClick on any energy to load a 3D-coordinate for a B3LYP+D3/6-311++G(2d,2p)/SCRF=benzene model. Relative free energies in kcal/mol, for a standard state of 0.041M. ^bA digital repository identifier (DOI), resolved as e.g. http://doi.org/10.14469/ch/189499 ^cThis FAIR datatable is assigned the persistent identifier doi:10.6084/m9.figshare.1299202 as recommended in the Joint Declaration of Data Citation Principles ^dAt the B2PLYPD3/6-311++D(2d,2p)/SCRF=benzene level. ^eIdentical to TS_1 (cis-addition). ^fNatural bond orbitals illustrating the interaction between the highest π-C=C occupied NBO and the axial C-Br-σ^* lowest vacant NBO. ^gNatural bond orbitals illustrating the smaller interaction between the lower π-C=C occupied NBO and the equatorial C-Br-σ^* vacant NBO. ^hAll attempts to locate this transition state led to direct 1,2-trans-addition instead.