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Showing results 2171 to 2190 of 3133 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Oct-2022n2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-108.9596463; Eh
thumbnail.jpeg19-Oct-2022n2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-108.9596463; Eh
thumbnail.jpeg13-Feb-2023n2Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-108.9596463; Eh
thumbnail.jpeg18-Oct-2022n2oBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-183.6955188; Eh
thumbnail.jpeg19-Oct-2022n2oBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-183.6955188; Eh
thumbnail.jpeg13-Feb-2023n2oBesalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-183.6955188; Eh
thumbnail.jpeg27-Sep-2021NaO2m_freqD’Amore, LorenzoADF; Single pointBP86TZP; DZP-
thumbnail.jpeg27-Sep-2021NaO2m_tddftD’Amore, LorenzoADF; Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg27-Sep-2021NaO2mT_freqD’Amore, LorenzoADF; Single pointBP86TZP; DZP-
thumbnail.jpeg24-Jun-2020NeomorphinoneSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1092.2951209; Eh
thumbnail.jpeg24-Jun-2020NeopinoneSangita, KachhapGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPDEF2TZVP-1169.6772056; Eh
thumbnail.jpeg18-Oct-2022nh3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-56.2049045; Eh
thumbnail.jpeg19-Oct-2022nh3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-56.2049045; Eh
thumbnail.jpeg13-Feb-2023nh3Besalú-Sala, PauGaussian; 16; ES64L-G16RevA.03Single point StructureRHFAUG-CC-PVDZ-56.2049045; Eh
thumbnail.jpeg23-Jul-2021Nitrenoidmontilla, marcGaussian; 16; ES64L-G16RevA.03Single point StructureRrevTPSSrevTPSSDEF2TZVP-2792.0176759; Eh
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement BIWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement BI_ab_acetic_a+acetateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement BI_ab_ascorbic_a+ascorbateWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement BI_waterWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--
thumbnail.jpeg19-Feb-2018/nonenzymatic_rearrangement PWojdyła, ZuzannaGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP--