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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018AFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1126.70258992; Eh
thumbnail.jpeg26-Mar-2018AOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--502.71135114; eV
thumbnail.jpeg22-Feb-2020AGarcía, CristinaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GENECP-3720.01333334; Eh
thumbnail.jpeg25-Apr-2020A-Int1aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.37188981; Eh
thumbnail.jpeg25-Apr-2020A-Int1cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.36318320; Eh
thumbnail.jpeg25-Apr-2020A-Int2aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.38032723; Eh
thumbnail.jpeg25-Apr-2020A-Int2cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.37405374; Eh
thumbnail.jpeg25-Apr-2020A-Int3aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.19803338; Eh
thumbnail.jpeg25-Apr-2020A-Int3cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.19411247; Eh
thumbnail.jpeg25-Apr-2020A-Int4aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.22251705; Eh
thumbnail.jpeg25-Apr-2020A-Int4cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4241.20737493; Eh
thumbnail.jpeg25-Apr-2020A-TSInt1a-2aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.36450210; Eh
thumbnail.jpeg25-Apr-2020A-TSInt1c-2cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31G* SDD GENECP-4167.35316045; Eh
thumbnail.jpeg25-Apr-2020A-TSInt3a-4aEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRBP866-31G* SDD GENECP-4241.19083258; Eh
thumbnail.jpeg25-Apr-2020A-TSInt3c-4cEscofet, ImmaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRBP866-31G* SDD GENECP-4241.18599520; Eh
thumbnail.jpeg26-Mar-2018A1Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.14220602; eV
thumbnail.jpeg20-Feb-2018A1_(A)Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---355.74262677; eV
Login required30-Oct-2018a1_cleanChuong Nguyën, HuuQuantumEspresso; 6.1Single pointpbeUltrasoft-196888.835360; eV
Login required30-Oct-2018a1_O1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-197755.652585; eV
Login required30-Oct-2018a1_OH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-197792.552328; eV