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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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_EH_freqSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2874.34314768; 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/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_EHFHSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRPBE1PBE--2950.68609238; Eh
thumbnail.jpeg6-Apr-2022/Qmodel1 Qmodel1Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-3943.1579702; Eh
thumbnail.jpeg6-Apr-2022/Qmodel2 Qmodel2Segado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-3693.2432577; Eh
Login required20-Mar-2023/Lindqvist/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVPSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86DEF2TZVP-1775.0327196; Eh
Login required20-Mar-2023/Lindqvist/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZSegado, MireiaGaussian; 09; EM64L-G09RevD.01Single point StructureRBP86LANL2DZ-1779.6009297; Eh
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