Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
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A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides
Treatment of intershell correlation effects in a b i n i t i o calculations by use of core polarization potentials. Method and application to alkali and alkaline earth atoms
Coupled-cluster methods with noniterative triple excitations for restricted open-shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C32) Polycyclic Aromatic Hydrocarbons
Harmonic vibrational frequencies: Scale factors for pure, hybrid, hybrid meta, and double‐hybrid functionals in conjunction with correlation consistent basis sets
Why it is sometimes difficult to determine the accurate position of a hydrogen atom by the semiexperimental method: Structure of molecules containing the OH or the CH3 group
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS‐QB3 composite method and their consequences in DFT benchmark studies
Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data
Calculation of the inner‐shell contribution to the correlation energy through DLPNO‐CEPA/1 and scaled same‐spin second‐order Møller–Plesset perturbation theory
Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD ( T1 ) atomization energies of neutral H,C,O‐compounds
Accurate and Cost‐Efficient DLPNO ‐ CCSD (T)‐Based Feller‐Peterson‐Dixon Protocols Calibrated on Association Reactions of Li+ Ion With Mixed Organic Carbonates
Backbone rearrangement during olefin capture as the rate limiting step in molecular olefin polymerization catalysis and its effect on comonomer affinity
NH and NCl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark‐quality W2w data
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory
Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun$_{n}$ and Pdn$_{n}$Cu6−n$_{6-n}$ Clusters (n<7$n\lt 7$). Ab Initio Benchmarking of DFT
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry
Intermolecular Interactions and Cooperative Effects from Electronic Structure Calculations: An Effective Means for Developing Interaction Potentials for Condensed Phase Simulations
Basis Set Convergence and Extrapolation of Connected Triple Excitation Contributions (T) in Computational Thermochemistry: The W4-17 Benchmark with Up to k Functions
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
Performance of the DLPNO-CCSD and recent DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part V: Oxalyl chloridefluoride (COCl–COF)
Benchmark study of molecules with large-amplitude ring-twisting motion: accurate equilibrium structure of succinic anhydride from gas electron diffraction data and coupled-cluster computations
The equilibrium molecular structure of 2-cyanopyridine from combined analysis of gas-phase electron diffraction and microwave data and results of ab initio calculations
Two-Color Pulsed-Field Ionization-Photoelectron Spectroscopy: A Quest to Benchmark State-of-the-Art ab initio Quantum Electronic Structure Calculations of Spectroscopic and Energetic Properties for Transition Metal-Containing Species
On accurate calculations of equilibrium H/D fractionations at super-cold conditions (≤200 K) I: Full Partition Function Ratio (FPFR) vs. Path Integral Monte Carlo (PIMC)
CCSD(T) calculations of equilibrium geometries and spectroscopic constants for the diatomics S2, NF, NS, and their ions
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