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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg30-May-2021/benchmarking/M06_6_311+Gdp NiBrHdppfNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRM066-311+G(D,P) GENECP-7341.0558337; Eh
thumbnail.jpeg30-May-2021/reaction_profiles/PC6H4Me3 NiBrdppfPC6H4Me3+rad_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUM066-311+G(D,P) GENECP-8804.3687382; Eh
thumbnail.jpeg30-May-2021/benchmarking/M06_6_311+Gdp NiBrHdppfstyrene_isomerNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRM066-311+G(D,P) GENECP-7650.5434278; Eh
thumbnail.jpeg30-May-2021/benchmarking/DLPNO-CCSDT-cc-pVTZ Nidppf2Nelson, DavidOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; cc-pVTZ/C-8002.78970376; Eh
thumbnail.jpeg30-May-2021/benchmarking/M06_6_311+Gdp TS_bH_elim_isomerNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRM066-311+G(D,P) GENECP-7650.5266618; Eh
thumbnail.jpeg30-May-2021/benchmarking/M11_L_6_311+Gdp dppfNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point Structure-6-311+G(D,P) GENECP-3259.1512276; Eh
thumbnail.jpeg30-May-2021/reaction_profiles/PC6H4Me3 NidppfPC6H4Me3_HATS_tripletNelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureUM066-311+G(D,P) GENECP-8804.338545; Eh
thumbnail.jpeg30-May-2021/benchmarking/wB97X_D_6_311+Gdp Nidppf2Nelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRwB97XD6-311+G(D,P) GENECP-8026.0897768; Eh
thumbnail.jpeg30-May-2021/reaction_profiles/PC6H4Me3 PC6H4Me3Nelson, DavidGaussian; 16; AM64L-G16RevA.03Single point StructureRM066-311+G(D,P) GENECP-1153.8058749; Eh
thumbnail.jpeg30-May-2021/benchmarking/DLPNO-CCSDT-cc-pVTZ CODNelson, DavidOrca; 4.2.1; RELEASESingle pointDLPNO-CCSD(T)cc-pVTZ; cc-pVTZ/C-309.99804789; Eh
Results 31-40 of 322 (Search time: 0.001 seconds).