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Showing results 193873 to 193892 of 318329 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required26-Mar-20244Fevon Wolff, NiklasGaussian; 16; AM64L-G16RevC.01Geometry optimization MinimumRB97DDEF2TZVP DEF2TZVP/W06-14823.9320639; Eh
thumbnail.jpeg5-May-2020/4Fe/E_h2o_h2o_ii Fe-4-water-HSbbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1118.14993449; Eh
thumbnail.jpeg5-May-2020/4Fe/E_h2o_h2o_ii Fe-4-water-HSbb-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1118.14993449; Eh
thumbnail.jpeg5-May-2020/4Fe/E_h2o_h2o_iii Fe-4-water-III-HS-restartCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.96101965; Eh
thumbnail.jpeg5-May-2020/4Fe/E_o_h2o_iv tpssh-Fe-21-O4-LSbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.88009582; Eh
thumbnail.jpeg5-May-2020/4Fe/E_o_h2o_v tpssh-Fe-21-O5-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.64064720; Eh
thumbnail.jpeg5-May-2020/4Fe/E_o_oh_v Fe-4-O-concertedCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.22278240; Eh
thumbnail.jpeg5-May-2020/4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.52081891; Eh
thumbnail.jpeg5-May-2020/4Fe/E_oh_h2o_iii tpssh-Fe-21-OH-LS-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.52081891; Eh
thumbnail.jpeg5-May-2020/4Fe/E_oh_h2o_iv Fe-4-OH-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1117.30651534; Eh
thumbnail.jpeg5-May-2020/4Fe/Eoh_oh Fe4-OHOH-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1116.87294131; Eh
thumbnail.jpeg24-Oct-20234oxy,_dir_Ag140_4oxy_4foldBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--369.27127944; eV
thumbnail.jpeg24-Oct-20234oxy,_dir_Ag140_4oxy_4fold_comb2Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--369.09272094; eV
Login required8-Jun-2022/4x4 4x4-1LMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-1839.59608261; Eh
Login required8-Jun-2022/4x4 4x4-1LMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-1839.59608261; Eh
Login required8-Jun-2022/4x4 4x4-2L_ABMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-3679.29206825; Eh
Login required8-Jun-2022/4x4 4x4-2L_ABMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-3679.29206825; Eh
Login required8-Jun-2022/4x4 4x4-3L_ABAMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-5518.99289394; Eh
Login required8-Jun-2022/4x4 4x4-3L_ABAMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-5518.99289394; Eh
Login required8-Jun-2022/4x4 4x4-4L_ABABMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31G(D,P) GEN-7358.69495517; Eh
Showing results 193873 to 193892 of 318329 < previous   next >