Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | Reactants_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.50044392; Eh | ||||
4-Oct-2021 | L_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.53919772; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat B1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.943278985; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat Int2C_Lig | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.29495808; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat B1_Al | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2221.94449429; Eh | ||||
4-Oct-2021 | L_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.54394479; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat Int2C-k2 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.27227896; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat Int2C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.28553854; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat Int1_k2 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.28781513; Eh | ||||
29-Sep-2021 | Products_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.55528383; Eh |
Results 1-10 of 74 (Search time: 0.002 seconds).
Discover
Subject