Showing 1–18 of 18 results
/ Date/ Name
Sep 26, 2005Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]Jun 17, 2025Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical spaceSep 10, 2013Sneaking Up On The Criegee Intermediate From Below: Predicted Photoelectron Spectrum Of The CH_2OO^- Anion And W3-F12 Electron Affinity Of CH_2OOJul 17, 2009Performance of ab initio and density functional methods for conformational equilibria of CnH2n+2 alkane isomers (n=2-8)Aug 24, 2010Performance of W4 theory for spectroscopic constants and electrical properties of small moleculesAug 2, 2022S66x8 Noncovalent Interactions Revisited: New Benchmark and Performance of Composite Localized Coupled-Cluster MethodsDec 26, 2017The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limitJun 17, 2025Accurate and scalable exchange-correlation with deep learningDec 19, 2008Atomization energies of the carbon clusters Cn (n=2--10) revisited by means of W4 theory as well as density functional, Gn, and CBS methodsJun 28, 2007W4 thermochemistry of P_2 and P_4. Is the CODATA heat of formation of phosphorus atom correct?Jun 12, 2007Basis set convergence of post-CCSD contributions to molecular atomization energiesAug 11, 2006W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictionsMay 11, 2016Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?Mar 5, 2021Prototypical pi-pi dimers re-examined by means of high-level CCSDT(Q) composite ab inito methodsMay 20, 2009Benchmark 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 equilibriaDec 14, 2023W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approachesJan 2, 2015The CH3CHOO `Criegee Intermediate' and its anion: Isomers, Infrared spectra, and W3-F12 energeticsAug 15, 2006The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective