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Showing results 21 to 40 of 100 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_P_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-150.2224194; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_RIWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-164.7514637; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_RI_invWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-167.2797539; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_SWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-268.1366529; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_H1Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-264.2096752; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_invWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-163.8269134; Eh
thumbnail.jpeg2-Nov-2020/DHC CAS_DHC_TS_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-161.0163594; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_I-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2685.7682834; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_I-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2685.7891648; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_II-S0Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2675549; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_II-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2859339; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_II-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3001318; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_III-S0Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2774234; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_III-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2993547; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_III-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2799833; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_IV-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3052734; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_IV-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3054363; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_IV_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2776661; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_IV_carb-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2775753; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_TSII-III-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2796309; Eh
Showing results 21 to 40 of 100 < previous   next >