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Showing results 193611 to 193630 of 194036 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-308.022007469; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2740.51909278; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_pha_ts1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2740.47677884; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) GEN-532.484673540; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadprodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRPBE1PBE6-31G(D,P) SDDALL GEN-2964.98844211; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2964.95140791; Eh
Login required22-Feb-2018Pd_1Project, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---625.82779272; eV
Login required22-Feb-2018Pd_2CProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---625.53399161; eV
Login required22-Feb-2018Pd_2HProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---626.29750648; eV
Login required22-Feb-2018Pd_2HHProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---625.86566283; eV
Login required22-Feb-2018Pd_3CProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---626.83425572; eV
Login required22-Feb-2018Pd_3HProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---626.65218998; eV
Login required22-Feb-2018Pd_3HHProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---626.41030346; eV
Login required22-Feb-2018Pd_4CProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---627.78130926; eV
Login required22-Feb-2018Pd_4HProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---627.51227416; eV
Login required22-Feb-2018Pd_TS-1to2CProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexImproved Dimer Method---624.77633261; eV
Login required22-Feb-2018Pd_TS-1to2HProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexImproved Dimer Method---625.23146634; eV
Login required22-Feb-2018Pd_TS-2Cto3CProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---625.31690834; eV
Login required22-Feb-2018Pd_TS-2HHto3HHProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimization---625.10792080; eV
Login required22-Feb-2018Pd_TS-2Hto2HHProject, POROUSforAPPvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization---625.05875484; eV