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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Aug-2018MDsnap_trimer1_1760Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2221.04392303; eV
thumbnail.jpeg2-Aug-2018MDsnap_trimer3_2900Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2224.02044950; eV
thumbnail.jpeg2-Aug-2018MDsnap_trimer2_2160Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2221.28659092; eV
thumbnail.jpeg2-Aug-2018MDsnap_trimer2_880Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2224.08297466; eV
thumbnail.jpeg2-Aug-2018MDsnap_trimer1_300Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--2221.55981018; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--458.22113722; eV
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3oTs ch3oTs-sch2ch3_6311+Gd_ch2cl2_1Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-1412.45166721; Eh
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3oTs ch3Ts-och2ch3_6311+Gd_ch2cl2_1Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-1089.44044753; Eh
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3oTs ch3oTs-sch3_6311+Gd_ch2cl2-1Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-1373.12397466; Eh
thumbnail.jpeg30-Sep-2021/DCM/adducts_DCM/add_ch3oTs ch3oTs-c6h5_6311+Gd_ch2cl2Morán, LucíaGaussian; 16; AM64L-G16RevA.03Geometry optimization MinimumRB3LYP6-311+G(D)-1166.61767904; Eh
Results 26131-26140 of 63315 (Search time: 0.032 seconds).