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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-May-2018/positionsp1p2p3 NB10_Li_opt_freq_pos2_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2684.86205068; Eh
thumbnail.jpeg11-May-2018/positionsp1p2p3 NB10_Rb_opt_freq_pos1_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2701.43091856; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_without_alkali NB10_opt_DHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.72069476; 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/mechanism_cesium NB10_Cs_C1_EHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33514109; 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_C1_CDOWN_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.32441530; 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_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.33514109; Eh
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