Browsing by Author Haack, Alexander

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Jun-2021/Fragments 109_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-373.2616928; Eh
thumbnail.jpeg14-Jun-2021/Fragments 119_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-410.0518208; Eh
thumbnail.jpeg14-Jun-2021/Fragments 94_fragmentHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-318.0228726; Eh
thumbnail.jpeg14-Jun-2021/Fragments HCNHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-93.2228191; Eh
thumbnail.jpeg14-Jun-2021/Fragments HNCNHHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-148.4530193; Eh
thumbnail.jpeg14-Jun-2021/Fragments NH2CNHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-148.4625973; Eh
thumbnail.jpeg14-Jun-2021/Fragments NH3Haack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-56.4346743; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations 94_fragmentHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-318.70044322; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations A1_gasHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-467.62094767; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations A4_gasHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-467.60786796; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations HNCNHHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-148.77112223; Eh
thumbnail.jpeg14-Jun-2021/ORCA_calculations NH2CNHaack, AlexanderOrca; 4.2.1; RELEASEGeometry optimization MinimumDFTdef2-TZVPP-148.76902768; Eh
thumbnail.jpeg14-Jun-2021/Parent A1_gasHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.6367864; Eh
thumbnail.jpeg14-Jun-2021/Parent A1_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.6443418; Eh
thumbnail.jpeg14-Jun-2021/Parent A2_gasHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.635344; Eh
thumbnail.jpeg14-Jun-2021/Parent A2_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.640975; Eh
thumbnail.jpeg14-Jun-2021/Parent A3_gasHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.6336083; Eh
thumbnail.jpeg14-Jun-2021/Parent A3_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.6379986; Eh
thumbnail.jpeg14-Jun-2021/Parent A4_gasHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-466.6223714; Eh
thumbnail.jpeg14-Jun-2021/Parent A4_solvHaack, AlexanderGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRB3LYP; RCCSD6-311++G(D,P)-695.6371606; Eh