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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/M06L_BS1_optimized_structures ga_m06l_dmadtsarrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM06L6-31G(D,P) SDDALL GEN-2966.95081031; Eh
thumbnail.jpeg22-Mar-2020/M06L_BS1_optimized_structures m06l_pha_ts1aG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM06L6-31G(D,P) SDDALL GEN-2742.27443030; Eh
thumbnail.jpeg22-Mar-2020/wB97XD_BS1_optimized_structures ga_W_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRwB97XD6-31G(D,P) SDDALL GEN-2966.62128452; Eh
thumbnail.jpeg22-Mar-2020/BP86-D3(BJ)_BS1_optimized_structures ff_pha_ts1xG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRBP866-31G(D,P) SDDALL GEN-2743.12556467; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_btdreal_tsrrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2330.38152988; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_dmad_tsalarG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2556.84307099; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_tsaG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2332.36647396; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_tsPrAG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2215.96923888; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_adc_tsrG. Algarra, AndrésGaussian; 16; ES64L-G16RevB.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2478.33155924; Eh
Login required3-May-2019Ru-4-OHf-dispffbf07-bCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1505.15434010; Eh
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