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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | HOAC | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -228.811720929; Eh | ||||
29-Sep-2021 | G_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51627198; Eh | ||||
29-Sep-2021 | H_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68959664; Eh | ||||
29-Sep-2021 | TS-3A_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.48872087; Eh | ||||
29-Sep-2021 | DB_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.68402235; Eh | ||||
29-Sep-2021 | EA_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.49696001; Eh | ||||
29-Sep-2021 | TS1_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.50007877; Eh | ||||
29-Sep-2021 | B_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.67216917; Eh | ||||
29-Sep-2021 | C_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2278.66614294; Eh | ||||
26-Nov-2021 | /Optimized_Structures Center_of_Cluster_4_(R) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB2PLYP-FC | DEF2TZV | -1407.07254703; Eh |
Results 61-70 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