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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | TS-3B_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.50428397; Eh | ||||
29-Sep-2021 | TS1_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49704464; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat TS4B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -3226.24612549; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat TS4C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.27551501; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat TS1A | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -3226.22114628; Eh | ||||
11-Feb-2022 | /Pathway_c4c5_cat TS2_LS | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -4796.26237686; Eh | ||||
22-Sep-2023 | TS_1m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2366.56906666; Eh | ||||
22-Sep-2023 | TS_2m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2366.58612761; Eh | ||||
22-Sep-2023 | TS_3m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1169.76048260; Eh | ||||
22-Sep-2023 | TS_3e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1635.64641045; Eh |
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