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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Jan-2021T1Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg19-Mar-2023T1-1a_crest_conf_1Alegre Requena, Juan VicenteGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XD6-31+G(D)-898.637425395; Eh
thumbnail.jpeg19-Mar-2023T1-4_crest_conf_1Alegre Requena, Juan VicenteGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XD6-31+G(D)-860.551215584; Eh
thumbnail.jpeg9-Jan-2021T2Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg9-Jan-2021T7Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required30-Jan-2023t7h_mmm_optArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP-2534.18062394; Eh
Login required30-Jan-2023t7h_mmm_pmm_opt_tsArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDDEF2SVP-2534.11011575; Eh
Login required30-Jan-2023t7h_mmm_pmm_speArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-2536.7100187; Eh
Login required30-Jan-2023t7h_mmm_speArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-2536.7778029; Eh
Login required30-Jan-2023t7h_pmm_optArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP-2534.19471534; Eh
Login required30-Jan-2023t7h_pmm_ppm_opt_tsArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDDEF2SVP-2534.09653624; Eh
Login required30-Jan-2023t7h_pmm_ppm_speArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-2536.6953098; Eh
Login required30-Jan-2023t7h_pmm_speArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-2536.7912786; Eh
Login required30-Jan-2023t7h_ppm_optArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDDEF2SVP-2534.19471533; Eh
Login required30-Jan-2023t7h_ppm_speArtigas Ruf, AlbertGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDDEF2TZVP-2536.7912754; Eh
thumbnail.jpeg9-Jan-2021T8Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg9-Jan-2021T9Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
thumbnail.jpeg8-Jun-2020t_B3LYPChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYPDEF2TZVPP DEF2TZVPP/FIT-1827.13088094; Eh
thumbnail.jpeg8-Jun-2020t_M06-LChamkin, AleksandrGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06LDEF2TZVPP DEF2TZVPP/FIT-1826.98976252; Eh
thumbnail.jpeg20-Jul-2022/TA_TT_energy_study Bach_iPr_TA_TS1_CBr3Guo, WentaoGaussian; 09; AM64L-G09RevD.01Geometry optimization TSRB3LYPGENECP-9500.95671670; Eh