| scholarly article | Q13442814 |
| P818 | arXiv ID | physics/0608123 |
| P356 | DOI | 10.1063/1.2348881 |
| P698 | PubMed publication ID | 17042580 |
| P5875 | ResearchGate publication ID | 6752193 |
| P50 | author | Amir Karton | Q43268720 |
| Branko Ruscic | Q51068179 | ||
| P2093 | author name string | Jan M L Martin | |
| Elena Rabinovich | |||
| P2860 | cites work | Relativistic and correlation effects on molecular properties. II. The hydrogen halides HF, HCl, HBr, HI, and HAt | Q58738429 |
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| Active Thermochemical Tables: thermochemistry for the 21st century | Q58948100 | ||
| Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Q26778446 | ||
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| Relativistic and correlation effects on molecular properties. I. The dihalogens F2, Cl2, Br2, I2, and At2 | Q56037967 | ||
| Basis-set convergence in correlated calculations on Ne, N2, and H2O | Q56813616 | ||
| A realistic multi-sheeted potential energy surface for NO2(2A′) from the double many-body expansion method and a novel multiple energy-switching scheme | Q57966543 | ||
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| P433 | issue | 14 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 144108 | |
| P577 | publication date | 2006-10-14 | |
| P1433 | published in | Journal of Chemical Physics | Q900472 |
| P1476 | title | W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions | |
| P478 | volume | 125 |
| Q43225913 | A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of benzene and linear acenes |
| Q35875798 | A computationally efficient double hybrid density functional based on the random phase approximation |
| Q43092978 | A hierarchy of homodesmotic reactions for thermochemistry |
| Q47565726 | A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions |
| Q36300355 | A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers |
| Q58738527 | A simple DFT-based diagnostic for nondynamical correlation |
| Q48875994 | A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. |
| Q29307538 | A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures |
| Q36323557 | A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH4): determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of CH4 and C |
| Q62126198 | Accurate Bond Energies of Hydrocarbons from Complete Basis Set Extrapolated Multi-Reference Singles and Doubles Configuration Interaction |
| Q55084791 | Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory |
| Q43413471 | Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation |
| Q58781597 | Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory |
| Q41836570 | Accurate benchmark calculations on the gas-phase basicities of small molecules |
| Q48376723 | Accurate extrapolation of electron correlation energies from small basis sets |
| Q45331755 | Accurate prediction of enthalpies of formation for a large set of organic compounds |
| Q93135840 | Accurate quantum chemical energies for 133 000 organic molecules |
| Q37356214 | Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions |
| Q41875332 | Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: the case of phenyl radical |
| Q35776656 | Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels |
| Q46091677 | An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies |
| Q46544577 | Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions |
| Q58738571 | Atomization energies of the carbon clusters C n (n = 2−10) revisited by means of W4 theory as well as density functional, Gn, and CBS methods |
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| Q46064558 | Characterization of the HSiN_HNSi system in its electronic ground state |
| Q108768061 | Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems |
| Q45170391 | Comment on "Revised electron affinity of SF6 from kinetic data" [J. Chem. Phys. 136, 121102 (2012)]. |
| Q35639966 | Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry |
| Q51616563 | Computation of potential energy surfaces with the multireference correlation consistent composite approach. |
| Q38611776 | Computational study of the molecular structure and hydrogen bonding in the Hamilton wedge/cyanuric acid binding motif. |
| Q46626755 | Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar. |
| Q58009809 | Correlated wavefunction methods in bioinorganic chemistry |
| Q51608489 | Cost reduction of high-order coupled-cluster methods via active-space and orbital transformation techniques. |
| Q56981791 | Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods |
| Q48181788 | Energetic and spectroscopic properties of the low-lying C7H2 isomers: a high-level ab initio perspective. |
| Q57255949 | Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error |
| Q38666793 | Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules |
| Q48838570 | Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes |
| Q39505156 | Examining the heavy p-block with a pseudopotential-based composite method: atomic and molecular applications of rp-ccCA. |
| Q28263240 | Explicitly correlated Wn theory: W1-F12 and W2-F12 |
| Q58738537 | Explicitly correlated benchmark calculations on C8H8 isomer energy separations: how accurate are DFT, double-hybrid, and composite ab initio procedures? |
| Q58738513 | Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods |
| Q57496221 | Extending the random-phase approximation for electronic correlation energies: The renormalized adiabatic local density approximation |
| Q30978371 | Extensions and applications of the A24 data set of accurate interaction energies |
| Q36159370 | Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation |
| Q30049002 | Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies |
| Q64028098 | Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods |
| Q51530570 | Half-metallicity and spin-contamination of the electronic ground state of graphene nanoribbons and related systems: an impossible compromise? |
| Q45906967 | Heat of formation of the HOSO2 radical from accurate quantum chemical calculations. |
| Q28263822 | Heats of formation of platonic hydrocarbon cages by means of high-level thermochemical procedures |
| Q57534306 | Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories |
| Q48056176 | High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad. |
| Q82057624 | How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals |
| Q48658867 | How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder. |
| Q42873955 | Hydroxyl Radical Reactions with Adenine: Reactant Complexes, Transition States, and Product Complexes |
| Q51475826 | Identifying clusters as low-lying mimina--efficiency of stochastic and genetic algorithms using inexpensive electronic structure levels. |
| Q47206098 | Improving the B3LYP bond energies by using the X1 method |
| Q51233610 | Informatics-Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit. |
| Q58681199 | Is the adiabatic approximation sufficient to account for the post-Born–Oppenheimer effects on molecular electric dipole moments? |
| Q57868536 | Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity |
| Q57905282 | Measuring multi-configurational character by orbital entanglement |
| Q82330465 | Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets |
| Q48044232 | Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation |
| Q28295762 | Performance of W4 theory for spectroscopic constants and electrical properties of small molecules |
| Q102054778 | Photoelectron Spectroscopy and Structures of X-…CH2O (X=F, Cl, Br, I) Complexes |
| Q48201364 | Prescreening and efficiency in the evaluation of integrals over ab initio effective core potentials. |
| Q36790593 | Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets |
| Q47406404 | Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons |
| Q48932617 | Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory |
| Q58738493 | The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations |
| Q60210500 | The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry |
| Q58738510 | The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations |
| Q57566079 | The hemibond as an alternative condensed phase structure for the hydroxyl radical |
| Q46941213 | Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals |
| Q64096022 | Thermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives |
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| Q51175613 | Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach. |
| Q57402025 | Validation of electronic structure methods for isomerization reactions of large organic molecules |
| Q58738624 | W4 thermochemistry of P2 and P4. Is the CODATA heat of formation of the phosphorus atom correct? |
| Q48181196 | W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods. |
| Q49098878 | What are the most efficient basis set strategies for correlated wave function calculations of reaction energies and barrier heights? |
| Q38667924 | Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions |
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