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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_Li_opt_freq_pos2_ra_sp | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2684.86205068; 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 | /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 | /mechanism_cesium NB10_Cs_C1_EH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33514109; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33229960; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_BOPEN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.32705193; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_EH_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33514109; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_CDOWN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.32441530; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C1_BCLOSE_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.32138345; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_CS_C2_BOPEN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.32496260; Eh |
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