{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:2ERSPOTHIYAZCGXM4ZSC7AQT2L","short_pith_number":"pith:2ERSPOTH","schema_version":"1.0","canonical_sha256":"d12327ba674601911aece6642f8213d2f8464b46762d1b3adce0a382e3c8f1b2","source":{"kind":"arxiv","id":"1709.08052","version":1},"attestation_state":"computed","paper":{"title":"Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"2), (2) Laboratoire de Chimie et Physique Quantiques (UMR5626), 3), (3) Laboratory of Physical Chemistry, 8093 Z\\\"urich, A-1090 Vienna, Andrew J. Atkins (1), Austria, CNRS et Universit\\'e de Toulouse 3, ETH Z\\\"urich, Faculty of Chemistry, France, Francesco Talotta (1, Leon Freitag (1, Leticia Gonz\\'alez ((1) Institute of Theoretical Chemistry, Martial Boggio-Pasqua (2), Switzerland), Toulouse, University of Vienna, Vladimir-Prelog-Weg 1-5/10, W\\\"ahringer Stra{\\ss}e 17","submitted_at":"2017-09-23T13:17:35Z","abstract_excerpt":"A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical excitation energies, in this work we focus on the energy gaps between the electronic excited states, of the same and different multiplicity. Excited state energy gaps are important for example to determine radiationless transition probabilities. Besides energies, a functional should deliver the correct state character and state ordering. Therefore, wavefuncti"},"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":"1709.08052","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-09-23T13:17:35Z","cross_cats_sorted":[],"title_canon_sha256":"3308f80dfb93a4c1425b5e194a722eeee893d6b74c4d1e6ba87ff3811104cedb","abstract_canon_sha256":"f94d0937540944f269ba02d9db58769b0edb1783551c1a6a541474e7e580ed03"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:34:28.137756Z","signature_b64":"0/una8kzB2GkDuuu2XsB/f0k0oNi9BR/pbgk0uZYY7VwmB8WfFA3ZPpdYHLLgQ9qmz1FEQ4zRX+tYWbsKcW9Bw==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"d12327ba674601911aece6642f8213d2f8464b46762d1b3adce0a382e3c8f1b2","last_reissued_at":"2026-05-18T00:34:28.137251Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:34:28.137251Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"2), (2) Laboratoire de Chimie et Physique Quantiques (UMR5626), 3), (3) Laboratory of Physical Chemistry, 8093 Z\\\"urich, A-1090 Vienna, Andrew J. Atkins (1), Austria, CNRS et Universit\\'e de Toulouse 3, ETH Z\\\"urich, Faculty of Chemistry, France, Francesco Talotta (1, Leon Freitag (1, Leticia Gonz\\'alez ((1) Institute of Theoretical Chemistry, Martial Boggio-Pasqua (2), Switzerland), Toulouse, University of Vienna, Vladimir-Prelog-Weg 1-5/10, W\\\"ahringer Stra{\\ss}e 17","submitted_at":"2017-09-23T13:17:35Z","abstract_excerpt":"A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical excitation energies, in this work we focus on the energy gaps between the electronic excited states, of the same and different multiplicity. Excited state energy gaps are important for example to determine radiationless transition probabilities. Besides energies, a functional should deliver the correct state character and state ordering. Therefore, wavefuncti"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1709.08052","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":"1709.08052","created_at":"2026-05-18T00:34:28.137326+00:00"},{"alias_kind":"arxiv_version","alias_value":"1709.08052v1","created_at":"2026-05-18T00:34:28.137326+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1709.08052","created_at":"2026-05-18T00:34:28.137326+00:00"},{"alias_kind":"pith_short_12","alias_value":"2ERSPOTHIYAZ","created_at":"2026-05-18T12:30:55.937587+00:00"},{"alias_kind":"pith_short_16","alias_value":"2ERSPOTHIYAZCGXM","created_at":"2026-05-18T12:30:55.937587+00:00"},{"alias_kind":"pith_short_8","alias_value":"2ERSPOTH","created_at":"2026-05-18T12:30:55.937587+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/2ERSPOTHIYAZCGXM4ZSC7AQT2L","json":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L.json","graph_json":"https://pith.science/api/pith-number/2ERSPOTHIYAZCGXM4ZSC7AQT2L/graph.json","events_json":"https://pith.science/api/pith-number/2ERSPOTHIYAZCGXM4ZSC7AQT2L/events.json","paper":"https://pith.science/paper/2ERSPOTH"},"agent_actions":{"view_html":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L","download_json":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L.json","view_paper":"https://pith.science/paper/2ERSPOTH","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1709.08052&json=true","fetch_graph":"https://pith.science/api/pith-number/2ERSPOTHIYAZCGXM4ZSC7AQT2L/graph.json","fetch_events":"https://pith.science/api/pith-number/2ERSPOTHIYAZCGXM4ZSC7AQT2L/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L/action/timestamp_anchor","attest_storage":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L/action/storage_attestation","attest_author":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L/action/author_attestation","sign_citation":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L/action/citation_signature","submit_replication":"https://pith.science/pith/2ERSPOTHIYAZCGXM4ZSC7AQT2L/action/replication_record"}},"created_at":"2026-05-18T00:34:28.137326+00:00","updated_at":"2026-05-18T00:34:28.137326+00:00"}