A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
about
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studiesInfrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands.The H + CO ⇌ HCO reaction studied by ab initio benchmark calculations.Spectroscopic and theoretical studies of ThCl and ThCl.Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules.A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states.In silico environmental chemical science: properties and processes from statistical and computational modelling.The ground-state potential energy curve of the radium dimer from relativistic coupled cluster calculations.A spectroscopic case for SPSi detection: The third-row in a single molecule.Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA.Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path.Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation.Insights into photodissociation dynamics of acetaldehyde from ab initio calculations and molecular dynamics simulations.Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.Accurate ab initio ro-vibronic spectroscopy of the X̃2Π CCN radical using explicitly correlated methods.CCSD(T)/CBS atomic and molecular benchmarks for H through Ar.Thermodynamic properties of the isomers of [HNOS], [HNO2 S], and [HNOS2 ] and the role of the central sulfur.Explicitly correlated composite thermochemistry of transition metal species.Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation.Formation Mechanism of NF4+ Salts and Extraordinary Enhancement of the Oxidizing Power of Fluorine by Strong Lewis Acids.An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.Ab initio ro-vibronic spectroscopy of the Π2 PCS radical and Σ+1PCS- anion.Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar.An efficient extrapolation to the (T)/CBS limit.The antimony-group 11 chemical bond: dissociation energies of the diatomic molecules CuSb, AgSb, and AuSb.Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation.Guided ion beam and theoretical studies of the bond energy of SmS.Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.Characterization of Carbenes via Hydrogenation Energies, Stability, and Reactivity: What's in a Name?Ab initio ro-vibronic spectroscopy of SiCCl (X̃(2)Π).Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.Communication: An accurate global potential energy surface for the ground electronic state of ozone.Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo.Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit.Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques.Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules.
P2860
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P2860
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
description
2008 nî lūn-bûn
@nan
2008 թուականի Նոյեմբերին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի նոյեմբերին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
A survey of factors contributi ...... rgies and molecular structures
@ast
A survey of factors contributi ...... rgies and molecular structures
@en
type
label
A survey of factors contributi ...... rgies and molecular structures
@ast
A survey of factors contributi ...... rgies and molecular structures
@en
prefLabel
A survey of factors contributi ...... rgies and molecular structures
@ast
A survey of factors contributi ...... rgies and molecular structures
@en
P2093
P2860
P356
P1476
A survey of factors contributi ...... rgies and molecular structures
@en
P2093
David A. Dixon
David Feller
Kirk A. Peterson
P2860
P304
P356
10.1063/1.3008061
P407
P577
2008-11-28T00:00:00Z