thermocalc - a poor man's approach to computational thermochemistry.

about

thermocalc - a poor man's approach to computational thermochemistry.

Item

http://www.wikidata.org/entity/Q42633752

description

2012 nî lūn-bûn

@nan

2012年の論文

@ja

2012年論文

@yue

2012年論文

@zh-hant

2012年論文

@zh-hk

2012年論文

@zh-mo

2012年論文

@zh-tw

2012年论文

@wuu

2012年论文

@zh

2012年论文

@zh-cn

name

thermocalc - a poor man's approach to computational thermochemistry.

@en

thermocalc - a poor man's approach to computational thermochemistry.

@nl

type

Item

label

thermocalc - a poor man's approach to computational thermochemistry.

@en

thermocalc - a poor man's approach to computational thermochemistry.

@nl

prefLabel

thermocalc - a poor man's approach to computational thermochemistry.

@en

thermocalc - a poor man's approach to computational thermochemistry.

@nl

P1476

thermocalc - a poor man's approach to computational thermochemistry.

@en

P2093

Arnim Hellweg

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

Michael Diedenhofen

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

Uwe Huniar

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

P2860

Density-functional exchange-energy approximation with correct asymptotic behavior

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

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

Gaussian-3 (G3) theory for molecules containing first and second-row atoms

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification.

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

P304

881-886

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

P31

scholarly article

P356

10.1002/JCC.22918

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

P433

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

P478

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

P577

2012-01-25T00:00:00Z

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

P5875

221778947

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

P698

22278903

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