Browsing by Subject Homogeneous catalysis
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2024 | /0L I1_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -564.590217977; Eh | |||
 | 4-Sep-2024 | /0L I2_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -451.243273721; Eh | |||
 | 4-Sep-2024 | /0L I3_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -529.855515648; Eh | |||
 | 4-Sep-2024 | /0L I4_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -529.868585958; Eh | |||
 | 4-Sep-2024 | /0L I5_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -643.211282819; Eh | |||
 | 4-Sep-2024 | /0L I6_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -643.221506035; Eh | |||
 | 4-Sep-2024 | /0L I7_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -756.561500122; Eh | |||
 | 4-Sep-2024 | /0L I8_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -644.398488727; Eh | |||
 | 4-Sep-2024 | /0L I9_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | SDD DEF2TZVP GEN | -644.417860607; Eh | |||
 | 4-Sep-2024 | /0L TS1_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -529.835285663; Eh | |||
 | 4-Sep-2024 | /0L TS2_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -643.186984679; Eh | |||
 | 4-Sep-2024 | /0L TS3_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -644.387535554; Eh | |||
 | 4-Sep-2024 | /0L TS4_0L | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | SDD DEF2TZVP GEN | -644.380866422; Eh | |||
 | 29-Sep-2017 | 1 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d) | -440.126977109; Eh | |||
 | 19-Apr-2018 | 10 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.91498325; Eh | |||
 | 19-Apr-2018 | 10p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.91562074; Eh | |||
 | 19-Apr-2018 | 11 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.94930150; Eh | |||
 | 19-Apr-2018 | 11p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.94658089; Eh | |||
 | 19-Apr-2018 | 12 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.96097200; Eh | |||
 | 19-Apr-2018 | 12-CuII-CuI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB97D | LANL2DZ; 6-31G* | -2229.97704733; Eh |