FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2100030276> ?p ?o ?g. }

• W2100030276 endingPage "984" @default.
• W2100030276 startingPage "976" @default.
• W2100030276 abstract "Abstract Medium basis sets based upon contractions of Gaussian primitives are developed for the third‐row elements Ga through Kr. The basis functions generalize the 6‐31G and 6‐31G* sets commonly used for atoms up to Ar. A reexamination of the 6‐31G* basis set for K and Ca developed earlier leads to the inclusion of 3d orbitals into the valence space for these atoms. Now the 6‐31G basis for the whole third‐row K through Kr has six primitive Gaussians for 1s, 2s, 2p, 3s, and 3p orbitals, and a split‐valence pair of three and one primitives for valence orbitals, which are 4s, 4p, and 3d. The nature of the polarization functions for third‐row atoms is reexamined as well. The polarization functions for K, Ca, and Ga through Kr are single set of Cartesian d‐type primitives. The polarization functions for transition metals are defined to be a single 7f set of uncontracted primitives. Comparison with experimental data shows good agreement with bond lengths and angles for representative vapor‐phase metal complexes. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 976–984, 2001" @default.
• W2100030276 created "2016-06-24" @default.
• W2100030276 creator A5012401237 @default.
• W2100030276 creator A5026490818 @default.
• W2100030276 creator A5033284516 @default.
• W2100030276 creator A5038387078 @default.
• W2100030276 creator A5058864798 @default.
• W2100030276 date "2001-04-23" @default.
• W2100030276 modified "2023-10-10" @default.
• W2100030276 title "6‐31G* basis set for third‐row atoms" @default.
• W2100030276 cites W1556334824 @default.
• W2100030276 cites W1977664548 @default.
• W2100030276 cites W1979421695 @default.
• W2100030276 cites W1994240164 @default.
• W2100030276 cites W2017621612 @default.
• W2100030276 cites W2019682737 @default.
• W2100030276 cites W2040029372 @default.
• W2100030276 cites W2058137027 @default.
• W2100030276 cites W2067011309 @default.
• W2100030276 cites W2077805528 @default.
• W2100030276 cites W2078146328 @default.
• W2100030276 cites W2146561272 @default.
• W2100030276 cites W2915957649 @default.
• W2100030276 cites W3138373044 @default.
• W2100030276 doi "https://doi.org/10.1002/jcc.1058" @default.
• W2100030276 hasPublicationYear "2001" @default.
• W2100030276 type Work @default.
• W2100030276 sameAs 2100030276 @default.
• W2100030276 citedByCount "1757" @default.
• W2100030276 countsByYear W21000302762012 @default.
• W2100030276 countsByYear W21000302762013 @default.
• W2100030276 countsByYear W21000302762014 @default.
• W2100030276 countsByYear W21000302762015 @default.
• W2100030276 countsByYear W21000302762016 @default.
• W2100030276 countsByYear W21000302762017 @default.
• W2100030276 countsByYear W21000302762018 @default.
• W2100030276 countsByYear W21000302762019 @default.
• W2100030276 countsByYear W21000302762020 @default.
• W2100030276 countsByYear W21000302762021 @default.
• W2100030276 countsByYear W21000302762022 @default.
• W2100030276 countsByYear W21000302762023 @default.
• W2100030276 crossrefType "journal-article" @default.
• W2100030276 hasAuthorship W2100030276A5012401237 @default.
• W2100030276 hasAuthorship W2100030276A5026490818 @default.
• W2100030276 hasAuthorship W2100030276A5033284516 @default.
• W2100030276 hasAuthorship W2100030276A5038387078 @default.
• W2100030276 hasAuthorship W2100030276A5058864798 @default.
• W2100030276 hasConcept C121332964 @default.
• W2100030276 hasConcept C12426560 @default.
• W2100030276 hasConcept C147120987 @default.
• W2100030276 hasConcept C147597530 @default.
• W2100030276 hasConcept C147789679 @default.
• W2100030276 hasConcept C150279259 @default.
• W2100030276 hasConcept C152365726 @default.
• W2100030276 hasConcept C163716315 @default.
• W2100030276 hasConcept C168900304 @default.
• W2100030276 hasConcept C178790620 @default.
• W2100030276 hasConcept C184779094 @default.
• W2100030276 hasConcept C185592680 @default.
• W2100030276 hasConcept C189394030 @default.
• W2100030276 hasConcept C205049153 @default.
• W2100030276 hasConcept C2524010 @default.
• W2100030276 hasConcept C2778529930 @default.
• W2100030276 hasConcept C32909587 @default.
• W2100030276 hasConcept C33923547 @default.
• W2100030276 hasConcept C53848692 @default.
• W2100030276 hasConcept C62520636 @default.
• W2100030276 hasConcept C65956243 @default.
• W2100030276 hasConcept C8010536 @default.
• W2100030276 hasConceptScore W2100030276C121332964 @default.
• W2100030276 hasConceptScore W2100030276C12426560 @default.
• W2100030276 hasConceptScore W2100030276C147120987 @default.
• W2100030276 hasConceptScore W2100030276C147597530 @default.
• W2100030276 hasConceptScore W2100030276C147789679 @default.
• W2100030276 hasConceptScore W2100030276C150279259 @default.
• W2100030276 hasConceptScore W2100030276C152365726 @default.
• W2100030276 hasConceptScore W2100030276C163716315 @default.
• W2100030276 hasConceptScore W2100030276C168900304 @default.
• W2100030276 hasConceptScore W2100030276C178790620 @default.
• W2100030276 hasConceptScore W2100030276C184779094 @default.
• W2100030276 hasConceptScore W2100030276C185592680 @default.
• W2100030276 hasConceptScore W2100030276C189394030 @default.
• W2100030276 hasConceptScore W2100030276C205049153 @default.
• W2100030276 hasConceptScore W2100030276C2524010 @default.
• W2100030276 hasConceptScore W2100030276C2778529930 @default.
• W2100030276 hasConceptScore W2100030276C32909587 @default.
• W2100030276 hasConceptScore W2100030276C33923547 @default.
• W2100030276 hasConceptScore W2100030276C53848692 @default.
• W2100030276 hasConceptScore W2100030276C62520636 @default.
• W2100030276 hasConceptScore W2100030276C65956243 @default.
• W2100030276 hasConceptScore W2100030276C8010536 @default.
• W2100030276 hasIssue "9" @default.
• W2100030276 hasLocation W21000302761 @default.
• W2100030276 hasOpenAccess W2100030276 @default.
• W2100030276 hasPrimaryLocation W21000302761 @default.
• W2100030276 hasRelatedWork W1975169757 @default.
• W2100030276 hasRelatedWork W1981454324 @default.
• W2100030276 hasRelatedWork W1989258558 @default.

• next