Basis-set extrapolation (Q57402364)

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English	Basis-set extrapolation	No description defined

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scholarly article

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Basis-set extrapolation (English)

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object named as

Donald G. Truhlar

1

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publication date

September 1998

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Chemical Physics Letters

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294

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1-3

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45-48

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A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

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Scaling all correlation energy in perturbation theory calculations of bond energies and barrier heights

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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Improved general scaling factors and systematic tests of the SAC method for estimating correlation energies of molecules

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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Ab initio total atomization energies of small molecules — towards the basis set limit

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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Benchmark quality total atomization energies of small polyatomic molecules

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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Basis-set convergence in correlated calculations on Ne, N2, and H2O

1 reference

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Quadratic configuration interaction. A general technique for determining electron correlation energies

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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A Correlation of Reaction Rates

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

7 January 2021

Transition state structure, barrier height, and vibrational frequencies for the reaction Cl CH4→CH3 HCl

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

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Spin eigenstate-dependent Hartree—Fock molecular dynamics

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

7 January 2021

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

1 reference

https://api.crossref.org/works/10.1016/S0009-2614(98)00866-5

7 January 2021

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Identifiers

10.1016/S0009-2614(98)00866-5

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