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Showing results 11369 to 11388 of 25648 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg27-Feb-2018Na-Br-C5-0THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2609.01249030; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-1THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-2841.54625711; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-1THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2841.56412730; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-1THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-2841.49127970; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-2THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-3073.98589764; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-2THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3074.01912593; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-2THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3073.96454498; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-3THF-I5Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3306.45918508; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-3THF-I6Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311++g**-3306.48564208; Eh
thumbnail.jpeg27-Feb-2018Na-Br-C5-3THF-TS2Ni, ShaofeiGaussian; 09; EM64L-G09RevD.01Single point Structure-6-311++g**-3306.43373549; Eh
thumbnail.jpeg12-Apr-2017Na-PB_HSE03_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---624.36455415; eV
thumbnail.jpeg12-Apr-2017Na-PB_HSE03_optimisationHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---626.50149758; eV
thumbnail.jpeg12-Apr-2017Na-PB_PBEsol+U_dosHegner, Franziska Simonevasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexSingle point---437.13909789; eV