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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg11-May-2018/metastable1h2o_without_alkali NB10_opt_BHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.70537047; 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_without_alkali NB10_opt_CHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2753.71908515; 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/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_pos1_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2697.49082139; Eh
thumbnail.jpeg11-May-2018/positionsp1p2p3 NB10_K_opt_freq_pos3_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2705.65015424; Eh
thumbnail.jpeg11-May-2018/positionsp1p2p3 NB10_Cs_opt_freq_pos2_raSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--2697.49165806; Eh
thumbnail.jpeg11-May-2018/mechanism_cesium NB10_Cs_C1_EHFHEHCHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRPBE1PBE--3103.39198418; Eh
thumbnail.jpeg29-Sep-2021TS5_RVillar-Yanez, AlbaGaussian; 16; AM64L-G16RevA.03Geometry optimization TSRPBE1PBESDD SDD/DEF2TZV-2507.51713696; Eh
Results 31-40 of 53 (Search time: 0.001 seconds).