Matches in SemOpenAlex for { <https://semopenalex.org/work/W2314186594> ?p ?o ?g. }
- W2314186594 endingPage "7246" @default.
- W2314186594 startingPage "7235" @default.
- W2314186594 abstract "The theoretical atomization energies of some 45 CxHyOz molecules present in the Active Thermochemical Tables compilation and of particular interest to the combustion chemistry community have been computed using five composite model chemistries as titled. The species contain between 1-8 heavy atoms, and a few are conformationally diverse with up to nine conformers. The enthalpies of formation at 0 and 298.15 K are then derived via the atomization method and compared against the recommended values. In general, there is very good agreement between our averaged computed values and those in the ATcT; those for 1,3-cyclopentadiene exceptionally differ considerably, and we show from isodesmic reactions that the true value for 1,3-cyclopentadiene is closer to 134 kJ mol(-1) than the reported 101 kJ mol(-1). If one is restricted to using a single method, statistical measures indicate that the best methods are in the rank order G3 ≈ G4 > W1BD > CBS-APNO > CBS-QB3. The CBS-x methods do on average predict ΔfH(⊖)(298.15 K) within ≈5 kJ mol(-1) but are prone to occasional lapses. There are statistical advantages to be gained from using a number of methods in tandem, and all possible combinations have been tested. We find that the average formation enthalpy coming from using CBS-APNO/G4, CBS-APNO/G3, and G3/G4 show lower mean signed and mean unsigned errors, and lower standard and root-mean-squared deviations, than any of these methods in isolation. Combining these methods also leads to the added benefit of providing an uncertainty rooted in the chemical species under investigation. In general, CBS-APNO and W1BD tend to underestimate the formation enthalpies of target species, whereas CBS-QB3, G3, and G4 have a tendency to overestimate the same. Thus, combining CBS-APNO with a G3/G4 combination leads to an improvement in all statistical measures of accuracy and precision, predicting the ATcT values to within 0.14 ± 4.21 kJ mol(-1), thus rivalling chemical accuracy (±4.184 kJ mol(-1)) without the excessive cost associated with higher-level methods such as W1BD." @default.
- W2314186594 created "2016-06-24" @default.
- W2314186594 creator A5034918586 @default.
- W2314186594 creator A5058330697 @default.
- W2314186594 date "2015-01-27" @default.
- W2314186594 modified "2023-09-30" @default.
- W2314186594 title "Benchmarking Compound Methods (CBS-QB3, CBS-APNO, G3, G4, W1BD) against the Active Thermochemical Tables: A Litmus Test for Cost-Effective Molecular Formation Enthalpies" @default.
- W2314186594 cites W1514369830 @default.
- W2314186594 cites W1611748524 @default.
- W2314186594 cites W1964356362 @default.
- W2314186594 cites W1966435513 @default.
- W2314186594 cites W1967572562 @default.
- W2314186594 cites W1972295548 @default.
- W2314186594 cites W1975702269 @default.
- W2314186594 cites W1976127374 @default.
- W2314186594 cites W1977850702 @default.
- W2314186594 cites W1978608443 @default.
- W2314186594 cites W1981661712 @default.
- W2314186594 cites W1982948450 @default.
- W2314186594 cites W1989761868 @default.
- W2314186594 cites W1992611348 @default.
- W2314186594 cites W1994372519 @default.
- W2314186594 cites W1994917514 @default.
- W2314186594 cites W1998725642 @default.
- W2314186594 cites W2000576171 @default.
- W2314186594 cites W2001199058 @default.
- W2314186594 cites W2001781331 @default.
- W2314186594 cites W2003024186 @default.
- W2314186594 cites W2003057271 @default.
- W2314186594 cites W2003720435 @default.
- W2314186594 cites W2003780459 @default.
- W2314186594 cites W2004333877 @default.
- W2314186594 cites W2010157405 @default.
- W2314186594 cites W2012982996 @default.
- W2314186594 cites W2017407626 @default.
- W2314186594 cites W2028388745 @default.
- W2314186594 cites W2030147674 @default.
- W2314186594 cites W2034831873 @default.
- W2314186594 cites W2040195084 @default.
- W2314186594 cites W2044923367 @default.
- W2314186594 cites W2048382000 @default.
- W2314186594 cites W2050858126 @default.
- W2314186594 cites W2051146701 @default.
- W2314186594 cites W2075711588 @default.
- W2314186594 cites W2075730114 @default.
- W2314186594 cites W2078436483 @default.
- W2314186594 cites W2080738440 @default.
- W2314186594 cites W2092930273 @default.
- W2314186594 cites W2094075860 @default.
- W2314186594 cites W2101698639 @default.
- W2314186594 cites W2103866193 @default.
- W2314186594 cites W2104631894 @default.
- W2314186594 cites W2108816363 @default.
- W2314186594 cites W2132973398 @default.
- W2314186594 cites W2142292115 @default.
- W2314186594 cites W2146199590 @default.
- W2314186594 cites W2314536644 @default.
- W2314186594 cites W2316149770 @default.
- W2314186594 cites W2328230026 @default.
- W2314186594 cites W2328430713 @default.
- W2314186594 cites W2331278703 @default.
- W2314186594 cites W2962784850 @default.
- W2314186594 cites W3100859786 @default.
- W2314186594 cites W3104541550 @default.
- W2314186594 cites W4236307077 @default.
- W2314186594 doi "https://doi.org/10.1021/jp511403a" @default.
- W2314186594 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25580800" @default.
- W2314186594 hasPublicationYear "2015" @default.
- W2314186594 type Work @default.
- W2314186594 sameAs 2314186594 @default.
- W2314186594 citedByCount "162" @default.
- W2314186594 countsByYear W23141865942015 @default.
- W2314186594 countsByYear W23141865942016 @default.
- W2314186594 countsByYear W23141865942017 @default.
- W2314186594 countsByYear W23141865942018 @default.
- W2314186594 countsByYear W23141865942019 @default.
- W2314186594 countsByYear W23141865942020 @default.
- W2314186594 countsByYear W23141865942021 @default.
- W2314186594 countsByYear W23141865942022 @default.
- W2314186594 countsByYear W23141865942023 @default.
- W2314186594 crossrefType "journal-article" @default.
- W2314186594 hasAuthorship W2314186594A5034918586 @default.
- W2314186594 hasAuthorship W2314186594A5058330697 @default.
- W2314186594 hasConcept C121332964 @default.
- W2314186594 hasConcept C144557053 @default.
- W2314186594 hasConcept C147368240 @default.
- W2314186594 hasConcept C147597530 @default.
- W2314186594 hasConcept C147789679 @default.
- W2314186594 hasConcept C161790260 @default.
- W2314186594 hasConcept C178790620 @default.
- W2314186594 hasConcept C185592680 @default.
- W2314186594 hasConcept C18705241 @default.
- W2314186594 hasConcept C2778176622 @default.
- W2314186594 hasConcept C29563950 @default.
- W2314186594 hasConcept C3288061 @default.
- W2314186594 hasConcept C32909587 @default.
- W2314186594 hasConcept C97355855 @default.
- W2314186594 hasConceptScore W2314186594C121332964 @default.