most citedPerformance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)

183 citations · 334 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2009★ 183 cited

Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)

David Gruzman, Amir Karton, Jan M. L. Martin

Conformational energies of n-butane, n-pentane, and n-hexane have been calculated at the CCSD(T) level and at or near the basis set limit. Post-CCSD(T) contribution were considered…

physics.chem-ph2009★ 151 cited

Benchmark thermochemistry of the C_nH_{2n+2} alkane isomers (n=2--8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria

Amir Karton, David Gruzman, Jan M. L. Martin

The thermochemistry of linear and branched alkanes with up to eight carbons has been reexamined by means of W4, W3.2lite and W1h theories. `Quasi-W4' atomization energies have been…