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Showing results 45 to 64 of 100 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Jul-2022dmbutanoic_TSIV-IV_ohrebound-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2875018; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_TSV_carb-IV-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.258697; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_TSV_carb-IV-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2586661; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_V_carb-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2772965; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_V_carb-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.2773076; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_VII-S1Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3757232; Eh
thumbnail.jpeg28-Jul-2022dmbutanoic_VII-S2Besalú-Sala, PauGaussian; 16; ES64L-G16RevB.01Single point StructureUB3LYPDEF2TZVPP-2609.3956941; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_ESWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-267.1498079; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_P_H2Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED41.8972671; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_P_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-81.2517094; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_RIWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-104.081052; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_TS_H1Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-261.0210478; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_TS_H2Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-102.0284163; Eh
thumbnail.jpeg2-Nov-2020/DPC/direct CAS_DPC_direct_TS_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-102.3620835; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_P_H2Wojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED32.3102884; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_P_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-113.8205678; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_Pprim_OHWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-101.0602341; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_RIWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-105.706899; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_RIprimWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-114.9243331; Eh
thumbnail.jpeg2-Nov-2020/DPC/re-position CAS_DPC_re-position_SWojdyła, ZuzannaGaussian; 16; ES64L-G16RevA.03Single point StructureONIOM; B3LYP; AMBERDUMMY MIXED-266.3138109; Eh
Showing results 45 to 64 of 100 < previous   next >