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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | Products_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.56388503; Eh | ||||
29-Sep-2021 | K_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.71876295; Eh | ||||
29-Sep-2021 | K_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.71976443; 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 | F_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.53435938; Eh | ||||
29-Sep-2021 | EA_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49585997; Eh | ||||
29-Sep-2021 | TS1_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49704464; Eh | ||||
29-Sep-2021 | B_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.66838812; Eh | ||||
29-Sep-2021 | CO2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -188.339412219; Eh |
Results 91-100 of 145 (Search time: 0.002 seconds).
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Subject
- 101 Homogeneous catalysis
- 97 DFT
- 68 Carbon dioxide fixation
- 68 Carbonate
- 54 Organocatalysis
- 48 DavePhos
- 48 Silver
- 46 Ketocarbonates
- 45 Heterocycles
- 32 CO2
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Calculation type
Method
- 75 RwB97XD
- 48 RPBE1PBE
- 20 RB2PLYP-FC