Matches in SemOpenAlex for { <https://semopenalex.org/work/W1992961585> ?p ?o ?g. }
- W1992961585 endingPage "208" @default.
- W1992961585 startingPage "200" @default.
- W1992961585 abstract "Conformational energies of different conformers have been calculated for a series of molecules using various molecular mechanics and semiempirical methods. The quality of the force fields has also been tested by calculating barriers to rotation about carbon-carbon bonds. The molecular mechanics force fields used are MM2(85), Sybyl 5.1, Sybyl 5.21, and ChemX, ver. Jan 89. The semiempirical methods used are AM1 and PM3. Molecules with different functional groups, for which good experimental data exist, have been selected. The semiempirical methods generally calculate barriers to rotation which are lower than the experimentally determined. The conformational energies for hydrocarbons are reasonably well reproduced by all tested methods although MM2(85) gives the quantitatively best agreement with experiments. For compounds containing oxygen, nitrogen and halogens MM2(85) gives results which are in best agreement with the experimentally determined values." @default.
- W1992961585 created "2016-06-24" @default.
- W1992961585 creator A5027553062 @default.
- W1992961585 creator A5045180407 @default.
- W1992961585 creator A5081110713 @default.
- W1992961585 creator A5089361793 @default.
- W1992961585 date "1991-03-01" @default.
- W1992961585 modified "2023-10-07" @default.
- W1992961585 title "A comparison of conformational energies calculated by molecular mechanics (MM2(85), Sybyl 5.1, Sybyl 5.21, and ChemX) and semiempirical (AM1 and PM3) methods" @default.
- W1992961585 cites W1487403006 @default.
- W1992961585 cites W1579222629 @default.
- W1992961585 cites W1966589799 @default.
- W1992961585 cites W1967007892 @default.
- W1992961585 cites W1971489419 @default.
- W1992961585 cites W1974904668 @default.
- W1992961585 cites W1978203087 @default.
- W1992961585 cites W1979132114 @default.
- W1992961585 cites W1980615312 @default.
- W1992961585 cites W1984056245 @default.
- W1992961585 cites W1984236474 @default.
- W1992961585 cites W1988134668 @default.
- W1992961585 cites W1990714863 @default.
- W1992961585 cites W1999892952 @default.
- W1992961585 cites W2005586076 @default.
- W1992961585 cites W2005770929 @default.
- W1992961585 cites W2006336469 @default.
- W1992961585 cites W2008517160 @default.
- W1992961585 cites W2017172946 @default.
- W1992961585 cites W2019984430 @default.
- W1992961585 cites W2020801839 @default.
- W1992961585 cites W2025553303 @default.
- W1992961585 cites W2025956448 @default.
- W1992961585 cites W2034336667 @default.
- W1992961585 cites W2035287313 @default.
- W1992961585 cites W2037895131 @default.
- W1992961585 cites W2040487254 @default.
- W1992961585 cites W2044242047 @default.
- W1992961585 cites W2045834788 @default.
- W1992961585 cites W2051001053 @default.
- W1992961585 cites W2052554802 @default.
- W1992961585 cites W2054379683 @default.
- W1992961585 cites W2058484710 @default.
- W1992961585 cites W2065321805 @default.
- W1992961585 cites W2067078698 @default.
- W1992961585 cites W2067756950 @default.
- W1992961585 cites W2067959662 @default.
- W1992961585 cites W2072057537 @default.
- W1992961585 cites W2075105881 @default.
- W1992961585 cites W2077973224 @default.
- W1992961585 cites W2081505046 @default.
- W1992961585 cites W2088550026 @default.
- W1992961585 cites W2089419543 @default.
- W1992961585 cites W2089486042 @default.
- W1992961585 cites W2089494206 @default.
- W1992961585 cites W2094180775 @default.
- W1992961585 cites W2094534792 @default.
- W1992961585 cites W2109812341 @default.
- W1992961585 cites W2127336290 @default.
- W1992961585 cites W2132255299 @default.
- W1992961585 cites W2144350761 @default.
- W1992961585 cites W2155358697 @default.
- W1992961585 cites W2157726250 @default.
- W1992961585 cites W2161239029 @default.
- W1992961585 cites W2312758621 @default.
- W1992961585 cites W2318304331 @default.
- W1992961585 cites W2319230734 @default.
- W1992961585 cites W2322479414 @default.
- W1992961585 cites W2328341611 @default.
- W1992961585 cites W2330482270 @default.
- W1992961585 cites W2950600705 @default.
- W1992961585 cites W2952529642 @default.
- W1992961585 cites W3004875599 @default.
- W1992961585 cites W3004969213 @default.
- W1992961585 cites W4235715895 @default.
- W1992961585 doi "https://doi.org/10.1002/jcc.540120209" @default.
- W1992961585 hasPublicationYear "1991" @default.
- W1992961585 type Work @default.
- W1992961585 sameAs 1992961585 @default.
- W1992961585 citedByCount "55" @default.
- W1992961585 countsByYear W19929615852012 @default.
- W1992961585 countsByYear W19929615852018 @default.
- W1992961585 countsByYear W19929615852019 @default.
- W1992961585 countsByYear W19929615852020 @default.
- W1992961585 countsByYear W19929615852021 @default.
- W1992961585 countsByYear W19929615852023 @default.
- W1992961585 crossrefType "journal-article" @default.
- W1992961585 hasAuthorship W1992961585A5027553062 @default.
- W1992961585 hasAuthorship W1992961585A5045180407 @default.
- W1992961585 hasAuthorship W1992961585A5081110713 @default.
- W1992961585 hasAuthorship W1992961585A5089361793 @default.
- W1992961585 hasConcept C121332964 @default.
- W1992961585 hasConcept C127413603 @default.
- W1992961585 hasConcept C147597530 @default.
- W1992961585 hasConcept C178790620 @default.
- W1992961585 hasConcept C185592680 @default.
- W1992961585 hasConcept C18705241 @default.
- W1992961585 hasConcept C192562407 @default.
- W1992961585 hasConcept C25057246 @default.