Correction to “Conformation and Bonding of Lanthanide(III) Trihalides LnX3 (Ln = La–Lu; X = F, Cl, Br): A Relativistic Local Vibrational Mode Study”

Abstract

The authors thank Robert Jordan for bringing to our attention that some columns in the original Tables 2 and 3 were switched. The correct Tables 2 and 3 on pages 22449 and 22450 are the following: Bond distance r is given in Å; k^a(r) is the local force constant associated with r, given in mdyn/Å; H(r_b) is the energy density, evaluated at each Ln–Cl bond critical point, given in Ha/ų; Δ⁽²⁾ is the 2^nd order stabilization energy accounting for charge transfers from fluorine lone pairs into the vacant lanthanide orbitals, given in kcal/mol; α is the α(Cl–Ln–Cl) angle, given in degrees; k^a(α) is the local force constant associated with α, given in mdyn/Å. β is the β(Cl–Ln–Cl–Cl) angle, given in degrees; k^a(β) is the local force constant associated with β, given in mdyn/Å LC: PBE0/MWB(46-60)(La–Lu)/def2-QZVPP(Cl). SC: PBE0/MWB28(La–Lu)/def2-QZVPP(Cl). NESC-2c: GPBE0/NESC/(23s16p12d6f)/[18s12p9d3f](La–Lu)/TZVPPall-2c(Cl). The following results obtained under SC formalism have been averaged: PrCl₃, NdCl₃, TbCl₃, and DyCl₃. Individual values are provided as Supporting Information. Bond distance r is given in Å; k^a(r) is the local force constant associated with r, given in mdyn/Å; H(r_b) is the energy density, evaluated at each Ln–Cl bond critical point, given in Ha/ų; Δ⁽²⁾ is the 2^nd order stabilization energy accounting for charge transfers from fluorine lone pairs into the vacant lanthanide orbitals, given in kcal/mol; α is the α(Br–Ln–Br) angle, given in degrees; k^a(α) is the local force constant associated with α, given in mdyn/Å. β is the β(Br–Ln–Br–Br) angle, given in degrees; k^a(β) is the local force constant associated with β, given in mdyn/Å LC: PBE0/MWB(46-60)(La–Lu)/def2-QZVPP(Br). SC: PBE0/MWB28(La–Lu)/def2-QZVPP(Br). NESC-2c: GPBE0/NESC/(23s16p12d6f)/[18s12p9d3f](La–Lu)/TZVPPall-2c(Br). The following results obtained under SC formalism have been averaged: PrBr₃, PmBr₃, and DyBr₃. Individual values are provided as Supporting Information. This article has not yet been cited by other publications.