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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023BPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.45553523; Eh
thumbnail.jpeg13-Jul-2022B2pin2Bru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-822.820571756; Eh
thumbnail.jpeg13-Jul-2022B2pin2OMeBru, GerardGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311G(D,P)-938.110104677; Eh
thumbnail.jpeg18-May-2023B_Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.45382335; Eh
thumbnail.jpeg22-Feb-2023BenzylaminiumMasip, AlbertADF; 2019; 306Geometry optimizationBP86TZ2P-3.78038169; Eh
thumbnail.jpeg11-Mar-2024BI_radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-690.181785417; Eh
thumbnail.jpeg11-Mar-2024BIHSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-690.812818641; Eh
thumbnail.jpeg11-Mar-2024BIH_cat-radSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GEN-690.653182595; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan A2-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1046.58467722; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan A2-BpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1046.59269834; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan BpinBdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-931.378852174; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan E-2Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-720.133086838; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TS-Bpin-to-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1046.56550397; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TSA2-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1766.69812951; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TSA2-BpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1766.68924456; Eh
thumbnail.jpeg20-Nov-2020bs1Co-O-OH2_TS1B2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3985.70594238; Eh
thumbnail.jpeg20-Nov-2020bs1Co-O-OH2_TS2-5_2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4062.15306424; Eh
thumbnail.jpeg20-Nov-2020bs1Co4-SK-O-OH2+H2O_TS2-10_11Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-7238.99736427; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O-OH2-OH2_TS2-5_5Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-4040.56912036; Eh
thumbnail.jpeg20-Nov-2020bs1Fe-O-OH2_TS1B1-5_5Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D,P) 6-31G GENECP-3964.11737706; Eh