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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jan-2023octatetraeneBro-Jørgensen, WilliamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBEPBE6-311G(D,P)-421.091013063; Eh
thumbnail.jpeg5-Aug-2021pbe0_8cum_meBro-Jørgensen, WilliamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBE6-311G(D,P)-423.321370526; Eh
thumbnail.jpeg16-Jun-2021pdeBro-Jørgensen, WilliamGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBEPBE6-311G(D,P)-271.076336150; Eh
thumbnail.jpeg29-Oct-2024PNPLeitherer, SusanneSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg29-Oct-2024PNP-2HLeitherer, SusanneSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtySingle pointGGAPBE-----
thumbnail.jpeg29-Oct-2024PNP-HLeitherer, SusanneSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtySingle pointGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 1Bro-Jørgensen, WilliamSiesta; NO_VERSION_LABEL_AVAILABLEGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 10Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 2Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 3Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 4Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 5Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 6Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 7Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 8Bro-Jørgensen, WilliamSiesta; 5.0.0-alpha-76-gf0a1dd915-dirtyGeometry optimizationGGAPBE-----
thumbnail.jpeg26-Jun-2024/push_sequence 9Bro-Jørgensen, WilliamSiesta; NO_VERSION_LABEL_AVAILABLEGeometry optimizationGGAPBE-----
thumbnail.jpeg16-Jan-2025/reaxff/1e-5 run_1Bro-Jørgensen, WilliamLAMMPS; 28 Mar 2023 - DevelopmentMolecular Dynamics---
thumbnail.jpeg16-Jan-2025/reaxff/1e-6 run_1Bro-Jørgensen, WilliamLAMMPS; 28 Mar 2023 - DevelopmentMolecular Dynamics---
thumbnail.jpeg27-Apr-2023Sc-aGNRLeitherer, SusanneSiesta; 5.0.0-alpha-66-gf9a5d6fbe-dirtySingle pointGGAPBE-----
thumbnail.jpeg27-Apr-2023ScC6H6Leitherer, SusanneSiesta; 5.0.0-alpha-66-gf9a5d6fbe-dirtySingle pointGGAPBE-----