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Showing results 11906 to 11925 of 16918 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Jul-2018S1Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D6-31g*; lanl2dz-4647.51622365; Eh
thumbnail.jpeg6-Mar-2018scaf_din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1990.79118144; eV
thumbnail.jpeg6-Mar-2018scaf_din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1980.22190239; eV
thumbnail.jpeg6-Mar-2018scaf_epoFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2010.24054630; eV
thumbnail.jpeg6-Mar-2018scaf_epo2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2014.52978562; eV
thumbnail.jpeg6-Mar-2018scaf_graFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2004.59889873; eV
thumbnail.jpeg6-Mar-2018scaf_h-rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1994.03034358; eV
thumbnail.jpeg6-Mar-2018scaf_h-rol3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1981.43522431; eV
thumbnail.jpeg6-Mar-2018scaf_keto2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1974.12354889; eV
thumbnail.jpeg6-Mar-2018scaf_keto4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1947.90568553; eV
thumbnail.jpeg6-Mar-2018scaf_o-din3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1995.86740233; eV
thumbnail.jpeg6-Mar-2018scaf_o-din4Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1985.18930638; eV
thumbnail.jpeg6-Mar-2018scaf_ohFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2014.79446546; eV
thumbnail.jpeg6-Mar-2018scaf_oh2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2023.35370336; eV
thumbnail.jpeg6-Mar-2018scaf_pristineFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--2006.23688531; eV
thumbnail.jpeg6-Mar-2018scaf_rol1_din2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1988.37689334; eV
thumbnail.jpeg6-Mar-2018scaf_rol3Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complexGeometry optimizationPBE--1966.46681135; eV
thumbnail.jpeg29-Feb-2016Scan-a-cisGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-1997.93947547; Eh
thumbnail.jpeg29-Feb-2016Scan-a-transGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-1997.92709529; Eh
thumbnail.jpeg29-Feb-2016Scan-b-cisGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-31G*-1997.94164672; Eh