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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Oct-2018a1_OOH1Chuong Nguyën, HuuQuantumEspresso; 6.1Geometry optimizationpbeUltrasoft-198660.250974; eV
thumbnail.jpeg26-Mar-2018A1aOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.17100266; eV
thumbnail.jpeg26-Mar-2018A1bOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.14541995; eV
thumbnail.jpeg26-Mar-2018A1cOrtuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationPBE--632.15490732; eV
thumbnail.jpeg20-Feb-2018A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---665.31417151; eV
thumbnail.jpeg26-Mar-2018A2Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--632.82571537; eV
thumbnail.jpeg20-Feb-2018A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---665.34279435; eV
thumbnail.jpeg26-Mar-2018A3Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.56368357; eV
thumbnail.jpeg20-Feb-2018A4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---355.43437885; eV
thumbnail.jpeg26-Mar-2018A4Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.69913096; eV
thumbnail.jpeg26-Mar-2018A5Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexFrequenciesPBE--567.31843458; eV
thumbnail.jpeg26-Mar-2018A6Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.56975145; eV
thumbnail.jpeg26-Mar-2018A7Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.66663040; eV
thumbnail.jpeg26-Mar-2018A8Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--633.36878339; eV
thumbnail.jpeg26-Mar-2018A9Ortuño, Manuelvasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complexFrequenciesPBE--634.24860607; eV
thumbnail.jpeg15-Oct-2018a_2Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.49389568; Eh
thumbnail.jpeg15-Oct-2018a_2-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1400.24166455; Eh
thumbnail.jpeg15-Oct-2018a_2-OPBEFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOPBE6-31+g(d)-1400.02687052; Eh
thumbnail.jpeg15-Oct-2018a_4Fernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUB3LYP6-31+g(d)-1400.48477762; Eh
thumbnail.jpeg15-Oct-2018a_4-m06lFernández, VíctorGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUM06L6-31+g(d)-1400.23276902; Eh