Mo3S4_benchmark_2020

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-34
PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/BP86_BS1_optimized_structures gaN_bmodm_PhAG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RBP866-31G(D,P) GEN-308.384259636; Eh
thumbnail.jpeg/BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RBP866-31G(D,P) SDDALL GEN-2742.81108493; Eh
thumbnail.jpeg/BP86_BS1_optimized_structures gabN_bmodm_ts1_phA1_prodrG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RBP866-31G(D,P) SDDALL GEN-2742.83938082; Eh
thumbnail.jpeg/BP86_BS1_optimized_structures gabN_bmodm_reacp8G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RBP866-31G(D,P) SDDALL GEN-2434.44018455; Eh
thumbnail.jpeg/BP86_BS1_optimized_structures ga_N_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RBP866-31G(D,P) GEN-533.080762858; Eh
thumbnail.jpeg/BP86_BS1_optimized_structures ga_bN_bmodm_prod_dmad_r_scbidi_testallafaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RBP866-31G(D,P) SDDALL GEN-2967.51741705; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures tpss_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) SDDALL GEN-2434.16292851; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures tpss_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) GEN-308.454759450; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures tpss_pha_ts1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) SDDALL GEN-2742.60334201; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures tpss_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) SDDALL GEN-2742.63122344; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures ga_tpss_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) GEN-533.158624583; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures ga_tpss_dmadtsG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) SDDALL GEN-2967.31784244; Eh
thumbnail.jpeg/TPSS_BS1_optimized_structures ga_tpss_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSTPSS6-31G(D,P) SDDALL GEN-2967.34048006; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures tpssh_phaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) GEN-308.422028987; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures tpssh_clusterG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) SDDALL GEN-2434.01233749; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures tpssh_pha_ts1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) SDDALL GEN-2742.41669696; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures tpssh_pha_prod1G. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) SDDALL GEN-2742.44963423; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures ga_tpssh_dmadG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) GEN-533.093529205; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures ga_tpssh_dmadtsaG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) SDDALL GEN-2967.09930923; Eh
thumbnail.jpeg/TPSSh_BS1_optimized_structures ga_tpssh_dmadprodG. Algarra, AndrésGaussian; 09; ES64L-G09RevD.01RTPSSh6-31G(D,P) SDDALL GEN-2967.12668213; Eh
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