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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_Rb_opt_freq_pos3_ra | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2701.42999437; Eh | ||||
11-May-2018 | /metastable1h2o_without_alkali NB10_opt_DH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2753.72069476; Eh | ||||
11-May-2018 | /metastable1h2o_without_alkali NB10_opt_BH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2753.70537047; Eh | ||||
11-May-2018 | /mechanism_without_alkali NB10_opt_EHCH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2830.09060341; 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_without_alkali NB10_opt_CH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2753.71908515; 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 | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_CS_C2_BCLOSE_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.33497294; Eh | ||||
11-May-2018 | /metastable1h2o_with_cesium NB10_Cs_C2_EH_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2874.34314768; Eh | ||||
11-May-2018 | /metastable1h2o_with_lithium NB10_Li_C2_BHCLOSE_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -2798.46715164; Eh |
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