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Showing results 1 to 20 of 48  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Jan-2024B12I11Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-3574.91871578; Eh
Login required31-Jan-2024B12I11_C8H7SO3_H_isomer1Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4508.78880683; Eh
Login required31-Jan-2024B12I11_C8H7SO3_H_isomer2Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4508.77256775; Eh
Login required31-Jan-2024B12I11_C8H7SO3_H_isomer3Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-4508.74256830; Eh
Login required31-Jan-2024C8H7SO3HKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-933.789586636; Eh
thumbnail.jpeg2-Oct-2023FY_5bKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-1616.09434985; Eh
thumbnail.jpeg2-Oct-2023FY_7bKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-1404.02086580; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4aKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-7825.00117245; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a_ADEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUB3LYPDEF2TZVPP-7824.90380271; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4a_VDEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVPP-7824.8885865; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4cKawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRB3LYPDEF2TZVPP-8202.27516160; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/Other V6_4c_VDEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVPP-8202.1461575; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-AdKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point MinimumRB3LYPDEF2TZVPP-
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_ADEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureUB3LYPDEF2TZVPP-
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06Kawa, SebastianGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumRM062XDEF2TZVPP-8979.53150131; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06_ADEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureUM062XDEF2TZVPP-
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_m06_VDEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureUM062XDEF2TZVPP-8979.3661938; Eh
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbeKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureRPBE1PBEDEF2TZVPP-
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe_ADEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point StructureUPBE1PBEDEF2TZVPP-
Login required30-Jan-2024/Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe_VDEKawa, SebastianGaussian; 16; ES64L-G16RevC.02Single point Structure-DEF2TZVPP-8976.38239246; Eh
Showing results 1 to 20 of 48  next >