{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:OX2FZYEZBMM45XBXPRQSVHQGQC","short_pith_number":"pith:OX2FZYEZ","schema_version":"1.0","canonical_sha256":"75f45ce0990b19cedc377c612a9e068089985bb1640ddf35ded52edbdd80e5a7","source":{"kind":"arxiv","id":"1703.08130","version":1},"attestation_state":"computed","paper":{"title":"Properties of Hydrogen Bonds in the Protic Ionic Liquid Ethylammonium Nitrate. DFT versus DFTB Molecular Dynamics","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Oliver K\\\"uhn, Tobias Zentel","submitted_at":"2017-03-23T16:23:49Z","abstract_excerpt":"Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on assessing the performance of the DFTB approach to describe the dynamics and infrared spectroscopic signatures of hydrogen bonding between the ions. Average geometries and geometric correlations are found to be rather similar. The same holds true for the far-infrared spectral region. Differences are more pronounced for the NH- and CH-stretching band, where DF"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"1703.08130","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-03-23T16:23:49Z","cross_cats_sorted":[],"title_canon_sha256":"80cd0f0b4e8e9c06f80916f2f6ba3a83b8d760405eec306928ffa47e93c586fe","abstract_canon_sha256":"7d72c02e3ba0ee353d5ef5b15c8bf47af7654539f69feeffae987bf238f5e5fe"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:48:03.783107Z","signature_b64":"HI/OGzOIobFFBJDHf9Mal9ONm7Uo/1nWB7fIGr7RDMVh6lw1lxF14TXspmAzp/hC5/Urlb2I8rkngzOBijNPDw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"75f45ce0990b19cedc377c612a9e068089985bb1640ddf35ded52edbdd80e5a7","last_reissued_at":"2026-05-18T00:48:03.782549Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:48:03.782549Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Properties of Hydrogen Bonds in the Protic Ionic Liquid Ethylammonium Nitrate. DFT versus DFTB Molecular Dynamics","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Oliver K\\\"uhn, Tobias Zentel","submitted_at":"2017-03-23T16:23:49Z","abstract_excerpt":"Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on assessing the performance of the DFTB approach to describe the dynamics and infrared spectroscopic signatures of hydrogen bonding between the ions. Average geometries and geometric correlations are found to be rather similar. The same holds true for the far-infrared spectral region. Differences are more pronounced for the NH- and CH-stretching band, where DF"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1703.08130","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"aliases":[{"alias_kind":"arxiv","alias_value":"1703.08130","created_at":"2026-05-18T00:48:03.782649+00:00"},{"alias_kind":"arxiv_version","alias_value":"1703.08130v1","created_at":"2026-05-18T00:48:03.782649+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1703.08130","created_at":"2026-05-18T00:48:03.782649+00:00"},{"alias_kind":"pith_short_12","alias_value":"OX2FZYEZBMM4","created_at":"2026-05-18T12:31:34.259226+00:00"},{"alias_kind":"pith_short_16","alias_value":"OX2FZYEZBMM45XBX","created_at":"2026-05-18T12:31:34.259226+00:00"},{"alias_kind":"pith_short_8","alias_value":"OX2FZYEZ","created_at":"2026-05-18T12:31:34.259226+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC","json":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC.json","graph_json":"https://pith.science/api/pith-number/OX2FZYEZBMM45XBXPRQSVHQGQC/graph.json","events_json":"https://pith.science/api/pith-number/OX2FZYEZBMM45XBXPRQSVHQGQC/events.json","paper":"https://pith.science/paper/OX2FZYEZ"},"agent_actions":{"view_html":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC","download_json":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC.json","view_paper":"https://pith.science/paper/OX2FZYEZ","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1703.08130&json=true","fetch_graph":"https://pith.science/api/pith-number/OX2FZYEZBMM45XBXPRQSVHQGQC/graph.json","fetch_events":"https://pith.science/api/pith-number/OX2FZYEZBMM45XBXPRQSVHQGQC/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC/action/timestamp_anchor","attest_storage":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC/action/storage_attestation","attest_author":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC/action/author_attestation","sign_citation":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC/action/citation_signature","submit_replication":"https://pith.science/pith/OX2FZYEZBMM45XBXPRQSVHQGQC/action/replication_record"}},"created_at":"2026-05-18T00:48:03.782649+00:00","updated_at":"2026-05-18T00:48:03.782649+00:00"}