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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 | J_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.70928219; Eh | ||||
29-Sep-2021 | J_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.71231544; Eh | ||||
29-Sep-2021 | G_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51455215; Eh | ||||
29-Sep-2021 | I_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68538156; Eh | ||||
29-Sep-2021 | I_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68626080; Eh | ||||
29-Sep-2021 | EB_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51262193; 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 | DA_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.67899458; Eh | ||||
29-Sep-2021 | DA_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68013617; Eh |
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- 1035 Carbon dioxide fixation
- 701 Alcohols
- 701 Aluminum
- 701 Cyclic carbonates
- 701 Epoxy-alcohols
- 701 Glycidol
- 701 IR spectroscopy
- 701 NMR spectroscopy
- 701 Reaction mechanisms
- 288 Copolymerization
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