1. Barcelona Supercomputing Center

Browsing by Author Tantillo, Dean

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Showing results 21 to 40 of 140 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Apr-2024BioD1ts_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-586.274683396; Eh
thumbnail.jpeg23-Apr-2024BioII_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-884.384280408; Eh
thumbnail.jpeg23-Apr-2024BioIII_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-884.384280408; Eh
thumbnail.jpeg23-Apr-2024BioIIIts_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-884.326661689; Eh
thumbnail.jpeg23-Apr-2024BioIIItsFRAGS_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Single point StructureRmPW1PW916-31+G(D,P)-579.006904063; Eh
thumbnail.jpeg23-Apr-2024BioIIItsTETHER_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-348.133803188; Eh
thumbnail.jpeg23-Apr-2024BioIIrelax_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-884.347340192; Eh
thumbnail.jpeg23-Apr-2024BioIIrelaxB_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-884.350865907; Eh
thumbnail.jpeg23-Apr-2024BioPostD1_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-586.285377389; Eh
thumbnail.jpeg23-Apr-2024BioPostD1cyc_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-586.306794001; Eh
thumbnail.jpeg23-Apr-2024BioPostD1scanTS_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-586.281124456; Eh
thumbnail.jpeg1-Dec-2022C_Lup20catShiftTSircFmin_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-1248.72058411; Eh
thumbnail.jpeg11-Apr-2024Cargill2ndTSaHb_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-855.618515046; Eh
thumbnail.jpeg11-Apr-2024Cargill2ndTSbHc_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRmPW1PW916-31+G(D,P)-855.616007096; Eh
thumbnail.jpeg11-Apr-2024CargillepoxoniumAlCl2_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-2058.20502056; Eh
thumbnail.jpeg11-Apr-2024CargillepoxoniumAlCl2AltConf_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-2058.20567258; Eh
thumbnail.jpeg11-Apr-2024CargillfinalprodaAlCl2_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-2058.23255224; Eh
thumbnail.jpeg11-Apr-2024CargillfinalprodbAlCl2_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-2058.23311711; Eh
thumbnail.jpeg11-Apr-2024CargillfinalprodbAlCl2altconf_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-2058.23102406; Eh
thumbnail.jpeg11-Apr-2024CargillIntaH_logTantillo, DeanGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRmPW1PW916-31+G(D,P)-855.621262329; Eh
Showing results 21 to 40 of 140 < previous   next >