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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2021 | TS5_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51713696; Eh | |||
 | 29-Sep-2021 | TS-3B_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49456248; Eh | |||
 | 29-Sep-2021 | TS4_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68396211; Eh | |||
 | 29-Sep-2021 | TS-3A_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.48717985; Eh | |||
 | 29-Sep-2021 | TS-4_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68182020; Eh | |||
 | 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 |
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