Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies. | J Mol Model;19(7): 2821-4, 2013 Jul. | MEDLINE

Main content 1 Search 2 Footer 3

+A A -A High contrast

VHL Regional Portal

Information and Knowledge for Health

Subject descriptor lookup Advanced Search EVID@Easy

Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.

Molt, Robert W; Bazanté, Alexandre; Watson, Thomas; Bartlett, Rodney J.

Affiliation

Molt RW; Quantum Theory Project, Gainesville, FL 32611, USA. r.molt.chemical.physics@gmail.com

J Mol Model ; 19(7): 2821-4, 2013 Jul.

Article in En | MEDLINE | ID: mdl-23179766

Subject(s)

Models, Molecular; Thermodynamics; Quantum Theory

Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Thermodynamics / Models, Molecular Type of study: Guideline / Prognostic_studies / Risk_factors_studies Language: En Journal: J Mol Model Journal subject: BIOLOGIA MOLECULAR Year: 2013 Document type: Article Affiliation country: United States Country of publication: Germany

Search on Google

Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Thermodynamics / Models, Molecular Type of study: Guideline / Prognostic_studies / Risk_factors_studies Language: En Journal: J Mol Model Journal subject: BIOLOGIA MOLECULAR Year: 2013 Document type: Article Affiliation country: United States Country of publication: Germany