{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2016:SPKOUYBAEE2LT2L27KDAGJAHMG","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"abstract_canon_sha256":"b713292e9f12cc8c59ce9084463357511d8b5b367430c74a7b63ed9622932449","cross_cats_sorted":["cond-mat.str-el","physics.comp-ph","physics.data-an"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2016-03-28T20:44:28Z","title_canon_sha256":"174296a24ba1174feb3f18caaec44aaa855bef767be0ab869a984abd773eed93"},"schema_version":"1.0","source":{"id":"1603.08557","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"1603.08557","created_at":"2026-05-18T01:12:01Z"},{"alias_kind":"arxiv_version","alias_value":"1603.08557v1","created_at":"2026-05-18T01:12:01Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1603.08557","created_at":"2026-05-18T01:12:01Z"},{"alias_kind":"pith_short_12","alias_value":"SPKOUYBAEE2L","created_at":"2026-05-18T12:30:44Z"},{"alias_kind":"pith_short_16","alias_value":"SPKOUYBAEE2LT2L2","created_at":"2026-05-18T12:30:44Z"},{"alias_kind":"pith_short_8","alias_value":"SPKOUYBA","created_at":"2026-05-18T12:30:44Z"}],"graph_snapshots":[{"event_id":"sha256:32d45670840581e840b98629f952d8641f890af27bec41c28959644712702933","target":"graph","created_at":"2026-05-18T01:12:01Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"paper":{"abstract_excerpt":"For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to provide sufficiently accurate data, especially for molecules containing transition metals. Due to the huge number of intermediates that need to be studied for all but the simplest chemical processes, DFT is to date the only method that is computationally feasible. Here, we present a Bayesian framework for DFT that allows for error estimation of calculated proper","authors_text":"Gregor N. Simm, Markus Reiher","cross_cats":["cond-mat.str-el","physics.comp-ph","physics.data-an"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2016-03-28T20:44:28Z","title":"Systematic Error Estimation for Chemical Reaction Energies"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1603.08557","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:01e9f5df8b64f92800dfd2647446ed2ba7dce3844d1431f798733e7a6bdde673","target":"record","created_at":"2026-05-18T01:12:01Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"abstract_canon_sha256":"b713292e9f12cc8c59ce9084463357511d8b5b367430c74a7b63ed9622932449","cross_cats_sorted":["cond-mat.str-el","physics.comp-ph","physics.data-an"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2016-03-28T20:44:28Z","title_canon_sha256":"174296a24ba1174feb3f18caaec44aaa855bef767be0ab869a984abd773eed93"},"schema_version":"1.0","source":{"id":"1603.08557","kind":"arxiv","version":1}},"canonical_sha256":"93d4ea60202134b9e97afa86032407618c81dfc2436cf18b48b99094ac70cdb6","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"93d4ea60202134b9e97afa86032407618c81dfc2436cf18b48b99094ac70cdb6","first_computed_at":"2026-05-18T01:12:01.429912Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T01:12:01.429912Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"YLSZNXlnFTy9VB6ChnrL1veEB0SgxREmKjnSmxgTsYobcQP+S3rlweDKGtuJoCLH7xWPGYy+Ty6eCSODfBdfBA==","signature_status":"signed_v1","signed_at":"2026-05-18T01:12:01.430253Z","signed_message":"canonical_sha256_bytes"},"source_id":"1603.08557","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:01e9f5df8b64f92800dfd2647446ed2ba7dce3844d1431f798733e7a6bdde673","sha256:32d45670840581e840b98629f952d8641f890af27bec41c28959644712702933"],"state_sha256":"e9b290c1ea92d6db84121e2ab82dd463d83e3f1122ee50d434219cf28817bb66"}