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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg22-Mar-2020/M062X_BS1_optimized_structures m062_pha_ts1aG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM062X6-31G(D,P) SDDALL GEN-2741.18617562; Eh
thumbnail.jpeg22-Mar-2020/M06_BS1_optimized_structures m06_pha_ts1aG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31G(D,P) SDDALL GEN-2741.23843178; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures ga_p0_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2964.95140791; Eh
thumbnail.jpeg22-Mar-2020/PBE1PBE_BS1_optimized_structures fp_pha_ts1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRPBE1PBE6-31G(D,P) SDDALL GEN-2740.47677884; Eh
Login required29-Mar-2020TS2-noAsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-11051.5121270; Eh
Login required29-Mar-2020TS1-noAsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-11051.5009392; Eh
thumbnail.jpeg27-Aug-2019Mo-ts-14-15Artus Suarez, LluisGaussian; 09; ES64L-G09RevD.01Geometry optimization TSRM066-31+G** GENECP-2381.62157068; Eh
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
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