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Showing results 1 to 20 of 68  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Feb-2023BenzylaminiumMasip, AlbertADF; 2019; 306Geometry optimizationBP86TZ2P-3.78038169; 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.jpeg9-Jun-2025hv2o7Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-670.576709018; Eh
thumbnail.jpeg9-Jun-2025me2ampyhMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-382.775261968; Eh
thumbnail.jpeg9-Jun-2025meimMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-266.019549923; Eh
thumbnail.jpeg22-Feb-2023PV14Masip, AlbertADF; 2019; 306Geometry optimizationPBE0 == Not Default ==TZ2P-23.23927949; Eh
thumbnail.jpeg22-Feb-2023PV14_(freq)Masip, AlbertADF; 2019; 306FrequenciesPBE0 == Not Default ==TZ2P-
thumbnail.jpeg9-Jun-2025ss1Masip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3587.99834748; Eh
thumbnail.jpeg9-Jun-2025ss1-2eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3588.25704552; Eh
thumbnail.jpeg9-Jun-2025ss1-2HMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3588.95461462; Eh
thumbnail.jpeg9-Jun-2025ss1-2H-2eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3589.25166927; Eh
thumbnail.jpeg9-Jun-2025ss1-2H-eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3589.11221868; Eh
thumbnail.jpeg9-Jun-2025ss1-eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3588.13892950; Eh
thumbnail.jpeg9-Jun-2025ss1-HMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3588.48381836; Eh
thumbnail.jpeg9-Jun-2025ss1-H-2eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3588.76360922; Eh
thumbnail.jpeg9-Jun-2025ss1-H-eMasip, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D,P) GEN-3588.62732625; Eh
Showing results 1 to 20 of 68  next >