Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OO)Zr-dimerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-4303.10441391; Eh
thumbnail.jpeg28-Dec-2020Zr-OOH_protonated_(BH)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.90988545; Eh
thumbnail.jpeg31-Dec-2020TS_MPS-Zr(OOH)-monomerSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2562.19978177; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3944.43214264; Eh
thumbnail.jpeg28-Dec-2020TS_O-transfer-CyH_(TS-3C)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-2127.07482410; Eh
thumbnail.jpeg28-Dec-2020dimer_Zr-(OO)-ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-3633.36405647; Eh
thumbnail.jpeg28-Dec-2020TS_Oa-transfer-carvone_1-2Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPGEN-2357.14385883; Eh
thumbnail.jpeg28-Dec-2020Zr-hydroperoxo_(B)Solé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-1892.45551435; Eh
thumbnail.jpeg28-Dec-2020TS_Ob-transfer-CyH_dimer_Zr(OOH)(OH)ZrSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRB3LYPLANL2DZ 6-31G(D,P) GEN-3944.43121695; Eh
thumbnail.jpeg28-Dec-2020adduct_Zr-OH-HP-H2OSolé-Daura, AlbertGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYPLANL2DZ 6-31G(D,P) GEN-2045.34378599; Eh
Results 1-10 of 37 (Search time: 0.0 seconds).