Publisher Correction to: Even numbered carbon clusters: cost-effective wavefunction-based method for calculation and automated location of most structural isomers

Abstract

Using second-order Möller-Plesset perturbation-theoretic calculations with extrapolation of the energy from the lowest steps of the hierarchical staircase to the complete basis set limit, a wave functionbased approach emerges that rivals density functional theory in accuracy and cost-effectiveness. Tested on a large set of reactions, the method is now applied to the carbon clusters. Combined with variable-scaling opposite spin theory, the results approximate couple-cluster quality at no additional cost. Jointly with a stimulated breakup of the molecule by choosing a (simple or composite) driving coordinate at an adequate level of theory, the approach still offers a near automated tool for locating structural isomers along the optimized reaction coordinate for stimulated evolution so obtained. Adaptations are also suggested. 2 Intermediate states: automated location Of key importance, particularly in reaction dynamics, is the definition of a reaction path (as well as any underlying

From six to eight Π-electron bare rings of group-XIV elements and beyond: can planarity be deciphered from the “quasi-molecules” they embed?

“…Note that the partition into two C 3 H molecules may find support on di- and tetradehydrated benzene (shown later). 98 Except for channels (3) and (6), where C 4 assumes nearly isoenergetic forms in its singlet and triplet forms, 99–101 it is fair to consider the above electronic states as the most favorable ones.…”

“…As noted above, the tetrads of C atoms should be of no concern as long as the focus is on the equilibrium geometry of C 6 H 6 . Firstly, this is because the formation of the C 4 quasi-molecule (planar in its singlet-state and linear in the triplet 99–101 ) would require at least four C–H bonds to be broken. Even if the latter were the case, it could be assumed to lie on the plane defined by the HCCH and HCCC tetrads that edge the CCCC ones.…”

Can the quasi‐molecule concept help in deciphering planarity? The case of polycyclic aromatic hydrocarbons

“…Naturally, they cannot be assigned a specific electronic state, but rather must be viewed as being in any of the states allowed by the spin‐spatial rules. Note that assumes nearly isoenergetic forms in its singlet and triplet forms [18–20], being fair to consider such states as the most favorable ones.…”

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

“…This approach 22,29-34, has been reported as a successful procedure to compute the total energy of a plethora of systems, with CBS extrapolation eliminating the basis set superposition error which is inherent to cases where two or more species are converted to a single one along a reaction path. 22,34 According to the Varandas-Pansini work, the extrapolated CBS energies (equation 1) are given by a sum of Hartree-Fock (E HF ∞ ) and correlation energies (E cor ∞ ), as given in equations 2 and 3: 29,30…”