Matches in SemOpenAlex for { <https://semopenalex.org/work/W2116039687> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2116039687 endingPage "800" @default.
- W2116039687 startingPage "783" @default.
- W2116039687 abstract "We report a comparison of theoretical and experimental proton affinities at nitrogen and oxygen sites within a series of small molecules. The calculated proton affinities are determined using the semiempirical methods AM1, MNDO, and PM3; the ab initio Hartree–Fock method at the following basis levels: 3-21G//3-21G, 3-21+G//3-21G, 6-31G*//6-31G*, and 6-31+G(d, p)//6-31G*; and Moller–Plesset perturbation calculations: MP2/6-31G*//6-31G*, MP3/6-31G*//6-31G*, MP2/6-31G+(d, p)//6-31G*, MP3/6-31G+(d, p)//6-31G*, and MP4(SDTQ)/6-31G+G(d, p)//6-31G*. The semiempirical methods have more nonsystematic scatter from the experimental values, compared to even the minimal 3-21G level ab initio calculations. The thermodynamically corrected 6-31G*//6-31G* proton affinities provide acceptable results compared to experiment, and we see no significant improvement over 6-31G*//6-31G* in the proton affinities with any of the higher-level calculations. © 1992 John Wiley & Sons, Inc." @default.
- W2116039687 created "2016-06-24" @default.
- W2116039687 creator A5041870456 @default.
- W2116039687 creator A5058254329 @default.
- W2116039687 date "1992-08-10" @default.
- W2116039687 modified "2023-09-27" @default.
- W2116039687 title "Proton affinities of molecules containing nitrogen and oxygen: comparing ab initio and semiempirical results to experiments" @default.
- W2116039687 cites W1976106600 @default.
- W2116039687 cites W1995508489 @default.
- W2116039687 cites W2000240980 @default.
- W2116039687 cites W2002147982 @default.
- W2116039687 cites W2004333877 @default.
- W2116039687 cites W2007508017 @default.
- W2116039687 cites W2011387728 @default.
- W2116039687 cites W2034749999 @default.
- W2116039687 cites W2067374878 @default.
- W2116039687 cites W2076191757 @default.
- W2116039687 cites W2077973224 @default.
- W2116039687 cites W2086294717 @default.
- W2116039687 cites W2088879292 @default.
- W2116039687 cites W2090470824 @default.
- W2116039687 cites W2115019796 @default.
- W2116039687 cites W2121996341 @default.
- W2116039687 cites W2123428946 @default.
- W2116039687 cites W2127336290 @default.
- W2116039687 cites W2143734275 @default.
- W2116039687 cites W2155358697 @default.
- W2116039687 cites W2165851307 @default.
- W2116039687 cites W2604635921 @default.
- W2116039687 cites W2951869189 @default.
- W2116039687 cites W2978250911 @default.
- W2116039687 doi "https://doi.org/10.1002/qua.560430606" @default.
- W2116039687 hasPublicationYear "1992" @default.
- W2116039687 type Work @default.
- W2116039687 sameAs 2116039687 @default.
- W2116039687 citedByCount "40" @default.
- W2116039687 countsByYear W21160396872017 @default.
- W2116039687 crossrefType "journal-article" @default.
- W2116039687 hasAuthorship W2116039687A5041870456 @default.
- W2116039687 hasAuthorship W2116039687A5058254329 @default.
- W2116039687 hasConcept C121332964 @default.
- W2116039687 hasConcept C145148216 @default.
- W2116039687 hasConcept C147597530 @default.
- W2116039687 hasConcept C152365726 @default.
- W2116039687 hasConcept C159467904 @default.
- W2116039687 hasConcept C178790620 @default.
- W2116039687 hasConcept C183971685 @default.
- W2116039687 hasConcept C185544564 @default.
- W2116039687 hasConcept C185592680 @default.
- W2116039687 hasConcept C2780283098 @default.
- W2116039687 hasConcept C2781442258 @default.
- W2116039687 hasConcept C30095370 @default.
- W2116039687 hasConcept C32909587 @default.
- W2116039687 hasConcept C53323650 @default.
- W2116039687 hasConcept C537208039 @default.
- W2116039687 hasConcept C540031477 @default.
- W2116039687 hasConcept C54516573 @default.
- W2116039687 hasConcept C71240020 @default.
- W2116039687 hasConceptScore W2116039687C121332964 @default.
- W2116039687 hasConceptScore W2116039687C145148216 @default.
- W2116039687 hasConceptScore W2116039687C147597530 @default.
- W2116039687 hasConceptScore W2116039687C152365726 @default.
- W2116039687 hasConceptScore W2116039687C159467904 @default.
- W2116039687 hasConceptScore W2116039687C178790620 @default.
- W2116039687 hasConceptScore W2116039687C183971685 @default.
- W2116039687 hasConceptScore W2116039687C185544564 @default.
- W2116039687 hasConceptScore W2116039687C185592680 @default.
- W2116039687 hasConceptScore W2116039687C2780283098 @default.
- W2116039687 hasConceptScore W2116039687C2781442258 @default.
- W2116039687 hasConceptScore W2116039687C30095370 @default.
- W2116039687 hasConceptScore W2116039687C32909587 @default.
- W2116039687 hasConceptScore W2116039687C53323650 @default.
- W2116039687 hasConceptScore W2116039687C537208039 @default.
- W2116039687 hasConceptScore W2116039687C540031477 @default.
- W2116039687 hasConceptScore W2116039687C54516573 @default.
- W2116039687 hasConceptScore W2116039687C71240020 @default.
- W2116039687 hasIssue "6" @default.
- W2116039687 hasLocation W21160396871 @default.
- W2116039687 hasOpenAccess W2116039687 @default.
- W2116039687 hasPrimaryLocation W21160396871 @default.
- W2116039687 hasRelatedWork W1594487912 @default.
- W2116039687 hasRelatedWork W1967020555 @default.
- W2116039687 hasRelatedWork W1983695966 @default.
- W2116039687 hasRelatedWork W2005020986 @default.
- W2116039687 hasRelatedWork W2007477148 @default.
- W2116039687 hasRelatedWork W2011745320 @default.
- W2116039687 hasRelatedWork W2031562102 @default.
- W2116039687 hasRelatedWork W2034336270 @default.
- W2116039687 hasRelatedWork W2048661733 @default.
- W2116039687 hasRelatedWork W2135330829 @default.
- W2116039687 hasVolume "43" @default.
- W2116039687 isParatext "false" @default.
- W2116039687 isRetracted "false" @default.
- W2116039687 magId "2116039687" @default.
- W2116039687 workType "article" @default.