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Showing results 567 to 586 of 1886 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-May-2023HPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3709.80262320; Eh
Login required23-Jun-2021H2Salom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GENECP-1.17853938133; Eh
thumbnail.jpeg11-Nov-2022H2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRPBE1PBEGENECP-1.16711042474; Eh
thumbnail.jpeg28-Jan-2023H2Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-1.17853930089; Eh
Login required23-Jun-2021H2_elimination_TSSalom, AntoniGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GENECP-1530.16578890; Eh
thumbnail.jpeg20-Nov-2020H2OBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYP6-31G(D,P) GENECP-76.4251273544; Eh
thumbnail.jpeg18-May-2023H2OPuiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-76.4249493911; Eh
thumbnail.jpeg28-Jan-2023H2OBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P)-76.4197374080; Eh
thumbnail.jpeg18-May-2023H2O2Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-151.547401610; Eh
thumbnail.jpeg18-May-2023H2O3Puiggalí I Jou, JordiGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-226.688849420; Eh
thumbnail.jpeg22-Feb-2023H2PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-24.67639148; Eh
thumbnail.jpeg9-Jun-2025h2vo4Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-373.750806988; Eh
thumbnail.jpeg22-Feb-2023H3PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-25.38089820; Eh
thumbnail.jpeg22-Feb-2023H4PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-26.08353246; Eh
thumbnail.jpeg22-Feb-2023HPV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.96123699; Eh
thumbnail.jpeg11-Mar-2024hteoa_cationSolé-Daura, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-518.578893551; Eh
thumbnail.jpeg9-Jun-2025hv2o7Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-670.576709018; Eh
thumbnail.jpeg2-Mar-2025/hydrogen_generation C1Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1969.88433713; Eh
thumbnail.jpeg2-Mar-2025/hydrogen_generation C2Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPSDD 6-31G(D,P) GENECP-1969.86683377; Eh
thumbnail.jpeg2-Mar-2025/hydrogen_generation TS_C2_H2Nuñez Rapan, Gonzalo DarioGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRB3LYPSDD 6-31G(D,P) GENECP-2496.68255949; Eh