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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Jan-2019Water01Swart, MarcelADF; 2018Geometry optimizationDFTDZ-
thumbnail.jpeg27-Feb-2024Wilkinsondiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-3679.83627031; Eh
Login required18-Oct-2023Wilkinsondiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-3679.83627031; Eh
thumbnail.jpeg27-Feb-2024Wilkinsondiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-3679.83627031; Eh
thumbnail.jpeg27-Feb-2024Wilkinson1Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1606.90707037; Eh
Login required18-Oct-2023Wilkinson1Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1606.90707037; Eh
thumbnail.jpeg27-Feb-2024Wilkinson1Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPCC-PVDZ GEN-1606.90707037; Eh
thumbnail.jpeg27-Feb-2024Wilkinson2Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-2643.38122348; Eh
Login required18-Oct-2023Wilkinson2Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-2643.38122348; Eh
thumbnail.jpeg27-Feb-2024Wilkinson2Pdiaz, alexGaussian; 16; ES64L-G16RevA.03Single point MinimumRB3LYPCC-PVDZ GEN-2643.38122348; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N INT1_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.7749934; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N PROD_ACT_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.7749621; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N PROD_INACT_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.7738901; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N RC_ACT_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.7963884; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N RC_INACT_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.7922712; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N TS1_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.764007; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_D60N TS2_D60NDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4563.7511836; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_WT INT1_D60_WTDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4385.4094896; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_WT INT_D60-H_WTDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4385.4097198; Eh
Login required7-Mar-2025/ZmTrpA_ZmBX1_WT PROD_ACT_WTDuran, CristinaGaussian; 16; ES64L-G16RevC.01Single point StructureRwB97XD6-311+G(2D,2P)-4385.400657; Eh