{"doi":"10.1002/jcc.540060406","title":"Basis set and correlation effects on computed proton affinities of some oxygen and nitrogen bases","abstract":"<jats:title>Abstract</jats:title><jats:p>Basis set expansion and correlation effects on the computed proton affinities of the oxygen and nitrogen bases CH<jats:sub>3</jats:sub>OH, H<jats:sub>2</jats:sub>CO, CO, CH<jats:sub>3</jats:sub>NH<jats:sub>2</jats:sub>, CH<jats:sub>2</jats:sub>NH, and HCN have been evaluated. Basis set enhancements lead to systematic changes in computed proton affinities. These effects appear to be additive, and are greater for correlated proton affinities than for Hartree‐Fock energies. Inclusion of correlation decreases proton affinities, with fourth‐order Møller‐Plesset energies bracketed by second and third order energies.</jats:p>","journal":"Journal of Computational Chemistry","year":1985,"id":43201,"datarank":2.5054382770942514,"base_score":3.5263605246161616,"endowment":3.5263605246161616,"self_citation_contribution":0.5289540786924243,"citation_network_contribution":1.9764841984018269,"self_endowment_contribution":0.5289540786924243,"citer_contribution":1.9764841984018269,"corpus_percentile":null,"corpus_rank":null,"citation_count":33,"citer_count":26,"citers_with_citation_signal":26,"citers_with_endowment":26,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":205691,"name":"Janet E. Del Bene","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":3.5263605246161616,"endowment":3.5263605246161616,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"21464855","pmcid":null,"openalex_id":"https://openalex.org/W2115019796","authors":[],"funders":[],"total_grants":0,"fwci":3.2993,"citation_percentile":0.92868293,"influential_citations":0,"citation_trend":[{"year":2018,"count":1}],"oa_status":"closed","license":"http://onlinelibrary.wiley.com/termsAndConditions#vor","oa_locations":[{"url":"https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fjcc.540060406","host_type":"publisher"},{"url":"https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540060406","host_type":"publisher"},{"url":"https://doi.org/10.1002/jcc.540060406","host_type":"journal"}],"fields_of_study":["Advanced Chemical Physics Studies","Spectroscopy and Quantum Chemical Studies","Molecular Spectroscopy and Structure","Chemistry"],"mesh_terms":[],"keywords":["Affinities","Proton","Proton affinity","Chemistry","Basis set","Nitrogen","Oxygen","Computational chemistry","Density functional theory","Stereochemistry","Protonation","Organic chemistry","Physics","Ion","Nuclear physics"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-14T20:21:03.195386Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}