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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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_BHOPEN_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2798.47882209; Eh | ||||
11-May-2018 | /metastable1h2o_with_lithium NB10_Li_C2_EH_freq | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2798.47762860; Eh | ||||
11-May-2018 | /mechanism_cesium NB10_Cs_C1_EHFHEH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -3027.04558943; Eh | ||||
11-May-2018 | /mechanism_cesium NB10_Cs_C1_EHFH | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -2950.68609238; Eh | ||||
6-Apr-2022 | /Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -3943.1579702; Eh | ||||
6-Apr-2022 | /Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3693.2432577; Eh | ||||
20-Mar-2023 | /Lindqvist/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1775.0327196; Eh | ||||
20-Mar-2023 | /Lindqvist/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -1779.6009297; Eh |
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