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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Sep-2021 | Reactants_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.50044392; Eh | ||||
19-May-2020 | AcIm | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -378.857579692; Eh | ||||
19-May-2020 | 5MCC-O-2_(with_TBD-H(+)_and_AcIm) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.02135116; Eh | ||||
19-May-2020 | 5MCC-OAc_(with_TBD_and_Im-H) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.02885944; Eh | ||||
19-May-2020 | 6MCC-OAc_(with_TBD_and_Im-H) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.03950672; Eh | ||||
19-May-2020 | 5MCC-Int2_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.00730607; Eh | ||||
19-May-2020 | 5MCC-OH_(and_TBD) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.16040105; Eh | ||||
19-May-2020 | 6MCC-Int2_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1776.01727014; Eh | ||||
26-Nov-2021 | /Optimized_Structures Center_of_Cluster_6_(R) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB2PLYP-FC | DEF2TZV | -1407.07512313; Eh | ||||
26-Nov-2021 | /Optimized_Structures Center_of_Cluster_3_(R) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB2PLYP-FC | DEF2TZV | -1407.07394464; Eh |
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Subject
- 74 Homogeneous catalysis
- 63 DFT
- 45 Carbon dioxide fixation
- 45 Carbonate
- 38 Organocatalysis
- 34 DavePhos
- 34 Silver
- 32 Ketocarbonates
- 30 Heterocycles
- 25 CO2
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Method
- 53 RwB97XD
- 34 RPBE1PBE
- 10 RB2PLYP-FC