1. Institute of Chemical Research of Catalonia

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 8634 to 8653 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points TS2doubleprime_Z_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1444512; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points TS2prime_anti_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1422491; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points TS2prime_syn_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1397395; Eh
thumbnail.jpeg26-Feb-2024ch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-39.9517884004; Eh
thumbnail.jpeg26-Feb-2024ch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-39.9617739595; Eh
thumbnail.jpeg10-Feb-2020CH3_on_Au_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--134.90068167; eV
thumbnail.jpeg27-Apr-2020CH3_on_Au_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--555.61045202; eV
thumbnail.jpeg10-Feb-2020CH3_on_Au_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--158.04196389; eV
thumbnail.jpeg27-Apr-2020CH3_on_O_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--554.34186858; eV
thumbnail.jpeg10-Feb-2020CH3_on_O_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.97318203; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb111-OChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--158.69592570; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb111-OdChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.05844893; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb2Au_100Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--148.29049088; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--152.26200437; eV
thumbnail.jpeg27-Apr-2020CH3_on_Pb_of_AuIslandChuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-onlyGeometry optimizationDFT--555.91143730; eV
thumbnail.jpeg10-Feb-2020CH3_on_Pb_of_PbOdAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.81888969; eV
thumbnail.jpeg10-Feb-2020CH3_on_PbAu2_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--181.56878499; eV
thumbnail.jpeg10-Feb-2020CH3_on_PbOAu3p_111Chuong Nguyën, Huuvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--157.98014215; eV
thumbnail.jpeg26-Feb-2024ch3aupme3ch3Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G* SDD GENECP-676.639354558; Eh
thumbnail.jpeg26-Feb-2024ch3aupme3ch3_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G* SDD GENECP-676.639098880; Eh
Showing results 8634 to 8653 of 63196 < previous   next >