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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-May-2018 | /positionsp1p2p3 NB10_K_opt_freq_pos2_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2705.65552348; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_K_opt_freq_pos1_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2705.65132226; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Li_opt_freq_pos3_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2684.84691913; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Li_opt_freq_pos2_ra_sp | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2684.86205068; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Rb_opt_freq_pos2_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2701.43239168; Eh | ||||
11-May-2018 | /mechanism_cesium NB10_Cs_C1_EHFHEHCHCH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -3179.73984370; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Li_opt_freq_pos1_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2684.84905712; Eh | ||||
11-May-2018 | /metastable1h2o_with_lithium NB10_Li_C2_CH_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2798.47705931; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Li_opt_freq_pos2_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2684.86205068; Eh | ||||
11-May-2018 | /positionsp1p2p3 NB10_Rb_opt_freq_pos1_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2701.43091856; Eh |
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