Matches in SemOpenAlex for { <https://semopenalex.org/work/W2065993263> ?p ?o ?g. }
- W2065993263 endingPage "305" @default.
- W2065993263 startingPage "289" @default.
- W2065993263 abstract "Two approaches are compared, one using individual empirical corrections for parameter types defined in agreement with chemical intuition, and one using a linear regression of the type rg(calc) = are (ab initio) + b, to correct C-X bond lengths (X = C, N, O or F)calculated at the SCF/4-21G level. The regression lines obtained from SCF calculations using various basis sets (4-21G, 6-31G and 6-31G∗*) show no significant differences in applicability and the slopes of all of them are in contrast to well known physical effects." @default.
- W2065993263 created "2016-06-24" @default.
- W2065993263 creator A5007479640 @default.
- W2065993263 creator A5015169371 @default.
- W2065993263 creator A5033003018 @default.
- W2065993263 creator A5079567785 @default.
- W2065993263 creator A5089427195 @default.
- W2065993263 date "1992-07-01" @default.
- W2065993263 modified "2023-10-10" @default.
- W2065993263 title "Empirical corrections of SCF geometries with special examples from 4-21G calculations" @default.
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