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Showing results 600 to 619 of 1825 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required13-May-2025ibInt4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.97492785; Eh
Login required13-May-2025ibInt4ON_ossBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.979881; Eh
Login required13-May-2025ibInt4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.97990162; Eh
Login required13-May-2025ibInt5N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2434.08096968; Eh
Login required13-May-2025ibInt5O_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2434.08121344; Eh
Login required13-May-2025ibMECP4-5_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureRB3LYPLANL2DZ 6-31G(D) GENECP-2433.97278832; Eh
Login required13-May-2025ibMECP4-5_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPLANL2DZ 6-31G(D) GENECP-2433.97273675; Eh
Login required13-May-2025ibTS3-4N_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization TSUB3LYPLANL2DZ 6-31G(D) GENECP-2433.95484148; Eh
Login required13-May-2025ibTS3-4ON_tripletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumUB3LYPLANL2DZ 6-31G(D) GENECP-2433.95172595; Eh
Login required13-May-2025ibTS3-5_singlet_MINBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2433.95907259; Eh
Login required1-Feb-2017/Ih(7)-C80 Sc3N@Ih(7)-C80H6Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-27.47416130; Eh
Login required1-Feb-2017/Ih-C60 Ca@Ih-C60ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.34579728; Eh
Login required1-Feb-2017/Ih-C60 Ih-C60FMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.30153198; Eh
Login required1-Feb-2017/Ih-C60 Ih-C60H2Moreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.46342343; Eh
Login required1-Feb-2017/Ih-C60 Sr@Ih-C60ClMoreno Vicente, AntonioADF; 2013; 01Geometry optimizationDFTTZP-19.34671925; Eh
Login required13-May-2025iHCH33Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYP6-31G(D) GENECP-158.467606919; Eh
Login required13-May-2025Int0Besora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2042.73675944; Eh
Login required13-May-2025Int1_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-1909.93813070; Eh
Login required13-May-2025Int2N_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2385.01380909; Eh
Login required13-May-2025Int2O_singletBesora, MariaGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D) GENECP-2385.01050323; Eh