4.4 Article

Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

On the role of vibrational selective scaling for the calculation of enthalpies of formation using a composite method

Nicola Leone da Rocha et al.

THEORETICAL CHEMISTRY ACCOUNTS (2020)

Article Chemistry, Physical

W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene

Caio M. Porto et al.

THEORETICAL CHEMISTRY ACCOUNTS (2020)

Article Chemistry, Physical

Theoretical study of the internal rotational barriers of fluorine, chlorine, bromine, and iodine-substituted ethanes

Silvio Quintino de Aguiar Filho et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2019)

Article Chemistry, Physical

Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential

Cleuton de Souza Silva et al.

THEORETICAL CHEMISTRY ACCOUNTS (2018)

Review Chemistry, Multidisciplinary

A computational chemist's guide to accurate thermochemistry for organic molecules

Amir Karton

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)

Article Biochemistry & Molecular Biology

G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table

Douglas Henrique Pereira et al.

JOURNAL OF MOLECULAR MODELING (2015)

Article Chemistry, Physical

W1CEP theory for computational thermochemistry

Gabriel Heerdt et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2015)

Article Biochemistry & Molecular Biology

A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories

Douglas Henrique Pereira et al.

JOURNAL OF MOLECULAR MODELING (2014)

Article Chemistry, Physical

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

Kirk A. Peterson et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Review Chemistry, Multidisciplinary

Gn theory

Larry A. Curtiss et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)

Article Thermodynamics

Prediction of Thermochemical Properties for Gaseous Ammonia Oxide

Qingsheng Wang et al.

JOURNAL OF CHEMICAL AND ENGINEERING DATA (2010)

Article Chemistry, Physical

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory

Ericka C. Barnes et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Article Chemistry, Physical

A DFT study of bond dissociation energies of several alkyl nitrate and nitrite compounds

Li Xiao-Hong et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2008)

Article Chemistry, Physical

Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Multidisciplinary

Analysis of the segmented contraction of basis functions using density matrix theory

Rogerio Custodio et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

Article Chemistry, Physical

Computation of gas-phase enthalpies of formation with chemical accuracy: The curious case of 3-nitroaniline

Nathan J. DeYonker et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2006)

Article Chemistry, Physical

A restricted-open-shell complete-basis-set model chemistry

Geoffrey P. F. Wood et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Chemistry, Physical

HEAT:: High accuracy extrapolated ab initio thermochemistry

A Tajti et al.

JOURNAL OF CHEMICAL PHYSICS (2004)