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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Jun-2020/PU1_methoxycarbonylation TS_methoxycarbonylationRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2049.58719555; eV
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=0 Linear_S=0Bandeira, NunoMolcas; v8.0.15-06-18Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=0 triangular_S=0_Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=1 Linear_S=1Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=1 Triangular_S=1Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=2 Linear_S=2Bandeira, NunoMolcas; v8.0.15-06-18Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=2 Triangular_S=2Bandeira, NunoMolcas; v8.0.14-09-21Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg28-Feb-2017/PuS2(2+)/S=3 Septet_triangularBandeira, NunoMolcas; v8.0.15-06-18Single pointCASSCF; CASPT2ANO-RCC-
thumbnail.jpeg3-May-2020PyPetrus, EnricADF; 2016Geometry optimizationPBETZP-
thumbnail.jpeg8-Mar-2018Py_radFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUwB97XD6-311+G**-247.578117541; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-incl2Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-1249.09799452; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-incl2_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-1249.1895566; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-oso32Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-642.614390283; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-oso32_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-642.9056316; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-pdhph32Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-1141.58650077; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-pdhph32_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-1141.6555735; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-pdph3Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-798.009691354; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-pdph3_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-798.0286096; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-zrcl5Morán, LucíaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31+G* SDD GENECP-2675.39580457; Eh
thumbnail.jpeg20-Nov-2021pyc4-3-5-me2nh-zrcl5_aqMorán, LucíaGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-31+G* SDD GENECP-2675.5011132; Eh