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Showing results 193863 to 193882 of 194036 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Mar-2019TBDArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRM066-31+G**-438.550622380; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_deprotonation_and_CN_cleavageArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29653383; Eh
thumbnail.jpeg18-Mar-2019TBD_assisted_protonationArtus Suarez, LluisGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRM066-31+G**-1071.29395641; Eh
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra00Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra02Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra04Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra06Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra08Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra10Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra12Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra14Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg9-Jun-2017/Tetrahedral tetra16Swart, MarcelADF; Single point QuildDFTTZ2P-
thumbnail.jpeg7-Oct-2019TlF(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--81.87152635; eV
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures ga_tpss_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) GEN-533.158624583; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures ga_tpss_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) SDDALL GEN-2967.34048006; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures ga_tpss_dmadtsG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRTPSSTPSS6-31G(D,P) SDDALL GEN-2967.31784244; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures tpss_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) SDDALL GEN-2434.16292851; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures tpss_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) GEN-308.454759450; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures tpss_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumRTPSSTPSS6-31G(D,P) SDDALL GEN-2742.63122344; Eh
thumbnail.jpeg22-Mar-2020/TPSS_BS1_optimized_structures tpss_pha_ts1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRTPSSTPSS6-31G(D,P) SDDALL GEN-2742.60334201; Eh