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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Jul-2018N2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-109.452344644; Eh
thumbnail.jpeg30-Aug-2018N2Besora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRBP866-31g(d)-109.523780034; Eh
thumbnail.jpeg28-Jan-2019N2Fianchini, MauroGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM062X--109.530491920; Eh
thumbnail.jpeg18-Jul-2018N2CHCO2EtBesora, MariaGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D6-31g*-415.673385500; Eh
thumbnail.jpeg2-Aug-2018N6-edgeFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2911.13458741; eV
thumbnail.jpeg2-Aug-2018N6-edge-Au@2NFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2912.67015651; eV
thumbnail.jpeg2-Aug-2018N6-edge-Au@CNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2911.63999654; eV
thumbnail.jpeg2-Aug-2018N6-edge-AuCl@2NFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2917.25491688; eV
thumbnail.jpeg2-Aug-2018N6-edge-AuCl@CNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2915.87423880; eV
thumbnail.jpeg26-Oct-2017/N_hexane HexaneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-237.171989133; Eh
thumbnail.jpeg26-Oct-2017/N_hexane HexaneradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-236.505625587; Eh
thumbnail.jpeg26-Oct-2017/N_hexane NiPMe3-2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1091.70848529; Eh
thumbnail.jpeg26-Oct-2017/N_hexane NiPMe3-3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1552.92427921; Eh
thumbnail.jpeg26-Oct-2017/N_hexane NiPMe3-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-2014.13698014; Eh
thumbnail.jpeg26-Oct-2017/N_hexane PhHFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-232.323983605; Eh
thumbnail.jpeg26-Oct-2017/N_hexane PhradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-231.634151943; Eh
thumbnail.jpeg26-Oct-2017/N_hexane PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-461.172352031; Eh
thumbnail.jpeg26-Oct-2017/N_hexane TS_H_abstraction_HexaneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-468.799635792; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-0THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2609.03227695; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-0THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2609.08184909; Eh