Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.

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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods.

P2860

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P2860

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.

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http://www.wikidata.org/entity/Q53390265

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2017 nî lūn-bûn

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2017年の論文

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2017年学术文章

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2017年学术文章

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2017年学术文章

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2017年学术文章

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2017年學術文章

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2017年學術文章

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name

Automatic generation of reacti ...... ization energy benchmark sets.

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Automatic generation of reacti ...... ization energy benchmark sets.

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Automatic generation of reacti ...... ization energy benchmark sets.

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Automatic generation of reacti ...... ization energy benchmark sets.

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Automatic generation of reacti ...... ization energy benchmark sets.

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Automatic generation of reacti ...... ization energy benchmark sets.

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P1476

Automatic generation of reacti ...... ization energy benchmark sets.

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P2093

Duminda S Ranasinghe

http://www.w3.org/2001/XMLSchema#string

Johannes T Margraf

http://www.w3.org/2001/XMLSchema#string

Rodney J Bartlett

http://www.w3.org/2001/XMLSchema#string

P2860

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Density-functional exchange-energy approximation with correct asymptotic behavior

Density-functional thermochemistry. III. The role of exact exchange

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

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

Ground states of molecules. 38. The MNDO method. Approximations and parameters

Systematic optimization of long-range corrected hybrid density functionals

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

Rationale for mixing exact exchange with density functional approximations

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

P304

9798-9805

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scholarly article

P356

10.1039/C7CP00757D

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English

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http://www.w3.org/2001/XMLSchema#string

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2017-04-01T00:00:00Z

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P698

28361143

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P921

automation

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Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.

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P2860

P2860

Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets.

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P921