Pages that link to "Q58738658"
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The following pages link to Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267] (Q58738658):
Displaying 50 items.
- W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions (Q28268569) (← links)
- Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? (Q28276202) (← links)
- Performance of W4 theory for spectroscopic constants and electrical properties of small molecules (Q28295762) (← links)
- A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures (Q29307538) (← links)
- First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids (Q31046295) (← links)
- Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS2Based on ab Initio Data Extrapolated to the Complete Basis Set Limit (Q33894225) (← links)
- Sub-Doppler infrared spectroscopy and formation dynamics of triacetylene in a slit supersonic expansion (Q35929228) (← links)
- Efficient treatment of induced dipoles (Q35983024) (← links)
- Towards a spectroscopically accurate set of potentials for heavy hydride laser cooling candidates: Effective core potential calculations of BaH. (Q35991383) (← links)
- Spectroscopic and theoretical studies of ThCl and ThCl. (Q36274416) (← links)
- Globally accurate potential energy surface for the ground-state HCS(X2A') and its use in reaction dynamics. (Q37450653) (← links)
- Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations (Q38852451) (← links)
- Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path. (Q39761193) (← links)
- The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. (Q39942820) (← links)
- The Jahn-Teller plus pseudo-Jahn-Teller vibronic problem in the C3 radical and its topological implications. (Q39999005) (← links)
- Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: halogen oxidants stabilized by electron correlation (Q41633009) (← links)
- The problematic C2H4 F2 reaction barrier (Q43139300) (← links)
- Quantum chemical assessment of the binding energy of CuO . (Q43537013) (← links)
- Torsional electric dipole moment functions calculated for HOOH and ClOOCl (Q43747292) (← links)
- Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2. (Q44080002) (← links)
- Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)]. (Q45170391) (← links)
- Spin-component-scaling second-order Møller-Plesset theory and its variants for economical correlation energies: unified theoretical interpretation and use for quartet N3. (Q45360808) (← links)
- Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities (Q45424103) (← links)
- Reliable prediction of three-body intermolecular interactions using dispersion-corrected second-order Møller-Plesset perturbation theory (Q46044472) (← links)
- How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures? (Q46281625) (← links)
- Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2. (Q46327613) (← links)
- Accelerating MP2C dispersion corrections for dimers and molecular crystals. (Q46549331) (← links)
- Silane-initiated nucleation in chemically active plasmas: validation of density functionals, mechanisms, and pressure-dependent variational transition state calculations (Q46574611) (← links)
- Intermolecular configurations dominated by quadrupole-quadrupole electrostatic interactions: explicit correlation treatment of the five-dimensional potential energy surface and infrared spectra for the CO-N2 complex (Q47210985) (← links)
- Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory (Q47582923) (← links)
- Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr. (Q48054897) (← links)
- Revisiting the thermochemistry of chlorine fluorides. (Q48059754) (← links)
- W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. (Q48181196) (← links)
- Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements (Q48328863) (← links)
- Accurate extrapolation of electron correlation energies from small basis sets (Q48376723) (← links)
- Analytic Morse/long-range potential energy surfaces and predicted infrared spectra for CO-H2 dimer and frequency shifts of CO in (para-H2)N N = 1-20 clusters (Q51146168) (← links)
- Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit (Q51233610) (← links)
- A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO(-). (Q51477790) (← links)
- Adiabatic Jacobi corrections for H2 -like systems. (Q51628021) (← links)
- Extrapolating to the one-electron basis-set limit in electronic structure calculations (Q51911044) (← links)
- Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy. (Q55426866) (← links)
- Basis set limit coupled-cluster studies of hydrogen-bonded systems (Q57566074) (← links)
- The hemibond as an alternative condensed phase structure for the hydroxyl radical (Q57566079) (← links)
- Accurate ab initio-based double many-body expansion potential energy surface for the adiabatic ground-state of the C3 radical including combined Jahn-Teller plus pseudo-Jahn-Teller interactions (Q57966319) (← links)
- Accurate adiabatic potential energy surface for 12A′ state of FH2 based on ab initio data extrapolated to the complete basis set limit (Q57966320) (← links)
- Is HO3− multiple-minimum and floppy? Covalent to van der Waals isomerization and bond rupture of a peculiar anion (Q57966340) (← links)
- Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems (Q57966341) (← links)
- Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond? (Q57966344) (← links)
- A detailed test study of barrier heights for the HO2 H2O O3 reaction with various forms of multireference perturbation theory (Q57966361) (← links)
- Accurate ab initio-based double many-body expansion adiabatic potential energy surface for the 22 A′ state of NH2 by extrapolation to the complete basis set limit (Q57966363) (← links)