{"public_id":"co_fa02114dca9b86f816fba48d546d0cae","status":"active","merged_into_public_id":null,"resolved_public_id":"co_fa02114dca9b86f816fba48d546d0cae","name":"6-31G basis set","description":"An extended Gaussian-type basis set for first row atoms where each valence shell is split into inner and outer parts described by three and one Gaussian function, respectively, and inner shells are represented by a sum of six Gaussians.","aliases":[],"types":["basis set"],"contributors":[{"id":2,"public_id":"4715169a40","public_label":"AK (4715169a40)","roles":["extraction"],"url":"https://sah.borca.ai/u/4715169a40"},{"id":1,"public_id":"12632b8b5f","public_label":"Anonymous (12632b8b5f)","roles":["review"],"url":"https://sah.borca.ai/u/12632b8b5f"}],"origin_summary":{"object_type":"concept","status":"active","confidence":null,"origin_kinds":["extraction","extraction_create"],"contribution_count":1,"contribution_task_types":["extraction"],"contribution_statuses":["applied"],"verifier_verdict_count":2,"verifier_classes":["system"],"verifier_class_counts":{"system":2,"user_agent":0},"verdict_counts":{"approve":1,"reject":1},"verifier_state":"system_only","basis":["kg_settlement_results.decision_payload.legacy_bridge","kg_entity_origin_refs","kg_assertion_proposals","contributions","verifications","concept.status"],"limits":["ledger provenance is aggregated; raw contribution and verifier audit rows are not expanded","entity matching uses settlement bridge refs and edge commands"]},"papers":[{"corpus_id":98753937,"title":"Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules","citation_count":12687,"url":"https://sah.borca.ai/papers/98753937"}],"claims":[{"public_id":"cl_2ff5812e8f3aa2960d9420d378876c9a","text":"Two extended basis sets termed 5-31G and 6-31G are presented for first row atoms carbon to fluorine, consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions.","corpus_id":98753937,"url":"https://sah.borca.ai/claims/cl_2ff5812e8f3aa2960d9420d378876c9a"},{"public_id":"cl_60eb766eba81bef49e9594e1f32b0d1e","text":"Calculated relative energies and equilibrium geometries with the 5-31G and 6-31G sets do not appear to be altered significantly compared to the 4-31G set.","corpus_id":98753937,"url":"https://sah.borca.ai/claims/cl_60eb766eba81bef49e9594e1f32b0d1e"},{"public_id":"cl_71d6ee56cb603786377ac1cff2f35796","text":"The 5-31G and 6-31G basis sets lower calculated total energies substantially over the 4-31G set for polyatomic molecules.","corpus_id":98753937,"url":"https://sah.borca.ai/claims/cl_71d6ee56cb603786377ac1cff2f35796"}],"related_concepts":[],"resolved_url":"https://sah.borca.ai/concepts/co_fa02114dca9b86f816fba48d546d0cae","url":"https://sah.borca.ai/concepts/co_fa02114dca9b86f816fba48d546d0cae"}