Browsing by Author Segado, Mireia

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-May-2018/mechanism_cesium NB10_Cs_C1_EHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33514109; Eh
thumbnail.jpeg11-May-2018/mechanism_cesium NB10_Cs_C1_EHFHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2950.68609238; Eh
thumbnail.jpeg11-May-2018/mechanism_cesium NB10_Cs_C1_EHFHEHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--3027.04558943; Eh
thumbnail.jpeg11-May-2018/mechanism_cesium NB10_Cs_C1_EHFHEHCHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--3103.39198418; Eh
thumbnail.jpeg11-May-2018/mechanism_cesium NB10_Cs_C1_EHFHEHCHCHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--3179.73984370; Eh
thumbnail.jpeg11-May-2018/mechanism_without_alkali NB10_opt_EHCHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2830.09060341; Eh
thumbnail.jpeg11-May-2018/mechanism_without_alkali NB10_opt_EHFHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2830.06806704; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_Cs_C1_BCLOSE_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32138345; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_Cs_C1_BOPEN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32705193; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_Cs_C1_CDOWN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32441530; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_Cs_C1_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33514109; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_CS_C2_BCLOSE_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33497294; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_CS_C2_BOPEN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32496260; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33229960; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_cesium NB10_Cs_C2_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.34314768; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_lithium NB10_Li_C2_BHCLOSE_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2798.46715164; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_lithium NB10_Li_C2_BHOPEN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2798.47882209; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_lithium NB10_Li_C2_CH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2798.47705931; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_with_lithium NB10_Li_C2_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2798.47762860; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_without_alkali NB10_opt_BHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.70537047; Eh