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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-O | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.37938943; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int3_Ni_B_C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55460524; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Int2-Ni-B2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1269.55678018; Eh | ||||
21-Jun-2019 | /RealCat TS2b2pin22 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2368.31511282; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 CsBCO3 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -537.976513351; Eh | ||||
21-Jun-2019 | /RealCat TS2b2nep2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -2289.63823558; Eh | ||||
21-Jun-2019 | /RealCat cat_simple | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -857.786295162; Eh | ||||
21-Jun-2019 | /Pinacolato In1_NiBenzofuran2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.56033636; Eh | ||||
21-Jun-2019 | /Pinacolato Prev2 | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1015.37081629; Eh | ||||
21-Jun-2019 | /RealCat Int-Ni | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1713.61150515; Eh |
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