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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Cprime_E_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1513211; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Cprime_Z_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1498894; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points D_syn_to_Ddoubleprime_syn_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1374783; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Ddoubleprime_anti_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.150716; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Ddoubleprime_syn_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1601433; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Dprime_anti_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1582231; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Dprime_syn_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.1579712; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Edoubleprime_syn_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3928.4623508; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Eprime_syn_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3928.4637693; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points F_doubleprime_anti_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3928.4531349; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points Fprime_anti_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3928.4571054; Eh
thumbnail.jpeg4-Jan-2022/CH2OH_rotation_isomers/opt/Single_Points TS2doubleprime_anti_SPLimburg, BartGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYPCC-PVTZ AUG-CC-PVTZ GENECP-3101.131367; Eh
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
Login required26-Feb-2024ch3_6311+GdMorán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-39.9517884004; Eh
Login required26-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