Journal Article10.1063/1.1367373
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
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Citations
Do QTAIM metrics correlate with the strength of heavy element-ligand bonds?
TL;DR: The bonding in monomeric and dimeric molecular compounds of Cr, Mo, W and U is explored using the Quantum Theory of Atoms-in-Molecules (QTAIM), and the metal-ligand and metal-metal bond critical point properties ρb, ∇(2)ρb and Hb, and also the bond delocalisation indices δ(A, B), are correlated with the data from previous Ziegler-Rauk energy decom
Uncertainties in scaling factors for ab initio vibrational zero-point energies
TL;DR: This work quantifies and reports, for the first time, the uncertainties associated with scaling factors for ZPE, and presents a new reference set of 60 diatomic and 15 polyatomic "experimental" ZPEs that includes estimated uncertainties.
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Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
TL;DR: In this paper, a detailed comparison between the W4-11 and W12-F12 thermochemical benchmark is made, for an expanded version of the W12 thermochemistry benchmark, between, on the one hand, orbital-based CCSD/AV{5,6}Z + d and CCSd/ACV{5 6 + d]Z extrapolation, and on the other hand, CCS D-F 12b calculations with cc-pVQZ-F-12 and cc-PV5Z -F12 basis sets.
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Reactions of SO3 with the O/H Radical Pool under Combustion Conditions
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References
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
TL;DR: In this paper, a detailed study of correlation effects in the oxygen atom was conducted, and it was shown that primitive basis sets of primitive Gaussian functions effectively and efficiently describe correlation effects.
30.2K
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Molecular Spectra and Molecular Structure
Gerhard Herzberg,J. W. T. Spinks +1 more
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Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
TL;DR: In this paper, a reliable procedure for calculating the electron affinity of an atom and present results for hydrogen, boron, carbon, oxygen, and fluorine (hydrogen is included for completeness).
A fifth-order perturbation comparison of electron correlation theories
TL;DR: In this paper, a new augmented version of coupled-cluster theory, denoted as CCSD(T), is proposed to remedy some of the deficiencies of previous augmented coupledcluster models.
8.1K
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
TL;DR: The coupled cluster singles and doubles model (CCSD) as discussed by the authors is derived algebraically, presenting the full set of equations for a general reference function explicitly in spin-orbital form, and the computational implementation of the CCSD model, which involves cubic and quartic terms, is discussed and results are compared with full CI calculations for H2O and BeH2.
6.2K