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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /wB97X-D Int2_Ni_B2Cs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.30424594; Eh | ||||
21-Jun-2019 | /wB97X-D CsBCO3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -695.086000714; Eh | ||||
21-Jun-2019 | /wB97X-D Cat_ | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1329.27629743; Eh | ||||
21-Jun-2019 | /wB97X-D PrevN | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1693.11443553; Eh | ||||
21-Jun-2019 | /wB97X-D Int2_Ni_BCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.29129491; Eh | ||||
21-Jun-2019 | /wB97X-D Cat | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -631.328226048; Eh | ||||
21-Jun-2019 | /wB97X-D After_borylation | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -2141.40290793; Eh | ||||
21-Jun-2019 | /wB97X-D TS1 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | LanL2DZ; 6-311G** | -1712.94213846; Eh | ||||
21-Jun-2019 | /wB97X-D Cs2CO3 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -303.685817667; Eh | ||||
21-Jun-2019 | /wB97X-D Int3_Ni_B_CCs2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | LanL2DZ; 6-311G** | -1446.32805423; Eh |
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