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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Apr-2019/PU1_formation TSurea_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1782.31570343; eV
thumbnail.jpeg17-Apr-2019/PU1_formation TSurea_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexImproved Dimer MethodDFT--1698.95851082; eV
thumbnail.jpeg17-Apr-2019/PU1_formation TSurea_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2006.43032153; eV
thumbnail.jpeg8-Jun-2020/PU1_methoxycarbonylation PU1_adsRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2011.08083777; eV
thumbnail.jpeg8-Jun-2020/PU1_methoxycarbonylation PU1_dissRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2011.08083777; eV
thumbnail.jpeg8-Jun-2020/PU1_methoxycarbonylation PU1_diss+DMC_dissRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2049.90081300; eV
thumbnail.jpeg8-Jun-2020/PU1_methoxycarbonylation PU4Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2050.20759739; eV
thumbnail.jpeg8-Jun-2020/PU1_methoxycarbonylation TS1Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2010.61656551; eV
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.jpeg8-Mar-2018PyClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-707.871622305; Eh
thumbnail.jpeg9-Oct-2017pyrazine-on-Au(100)_Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---315.64994714; eV