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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-Jan-2020CuI-sRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1905.44421981; eV
Login required30-Aug-2019CuIBpinMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-461.791925968; Eh
Login required30-Aug-2019CuIFMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-307.631907640; Eh
thumbnail.jpeg30-Apr-2019CuII_c1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2958.4174062; Eh
thumbnail.jpeg30-Apr-2019CuII_c1FFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-2958.4187809; Eh
thumbnail.jpeg30-Apr-2019CuII_ClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1595.1097639; Eh
Login required30-Aug-2019CuLBpinMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-911.434911245; Eh
Login required30-Aug-2019CuLFMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYPLANL2DZ 6-311G** GEN-757.281742080; Eh
thumbnail.jpeg8-May-2019/CuN4 CuN4-cleanPrslja, Paulinavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--646.36454420; eV
thumbnail.jpeg8-May-2019/CuN4 CuN4-COPrslja, Paulinavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--661.27120065; eV
thumbnail.jpeg8-May-2019/CuN4 CuN4-CO2Prslja, Paulinavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--668.85561703; eV
thumbnail.jpeg8-May-2019/CuN4 CuN4-CO2HPrslja, Paulinavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--671.68846171; eV
thumbnail.jpeg8-May-2019/CuN4 CuN4-HPrslja, Paulinavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--649.78575397; eV
thumbnail.jpeg13-Jul-2018CuOAc2_dimerFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1307.12793871; Eh
thumbnail.jpeg19-Apr-2018CuOAc2_dimer_TFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1459.99328122; Eh
thumbnail.jpeg19-Apr-2018CuOAcClH2O_dimerFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1923.66485699; Eh
thumbnail.jpeg19-Apr-2018CuOAcH2O_dimerFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-1003.14828971; Eh
Login required30-Aug-2019CuTS_alterMateo, AnaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB3LYPLANL2DZ 6-311G** GEN-1167.22935538; Eh
thumbnail.jpeg17-Oct-2016/Cyclic_Carbonate/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D3--498.298945768; Eh
thumbnail.jpeg17-Oct-2016/Cyclic_Carbonate/TS_CC TS_CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1689.36701892; Eh