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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_without_alkali NB10_opt_BHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.70537047; Eh
thumbnail.jpeg11-May-2018/metastable1h2o_without_alkali NB10_opt_CHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.71908515; 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/metastable1h2o_with_lithium NB10_Li_C2_BHCLOSE_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2798.46715164; 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_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_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2798.47762860; Eh
thumbnail.jpeg11-May-2018/positionsp1p2p3 NB10_Cs_opt_freq_pos3_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2697.49015850; Eh
thumbnail.jpeg11-May-2018/positionsp1p2p3 NB10_Cs_opt_freq_pos2_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2697.49165806; Eh
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