Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Sep-2023 | E-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.66531525; Eh | |||
 | 22-Sep-2023 | TS_1e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2290.14039165; Eh | |||
 | 22-Sep-2023 | TS_2e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -2290.13129730; Eh | |||
 | 22-Sep-2023 | A-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.15018535; Eh | |||
 | 22-Sep-2023 | B-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.14085392; Eh | |||
 | 22-Sep-2023 | C-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.14108596; Eh | |||
 | 22-Sep-2023 | D-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.16025776; Eh |
Results 161-167 of 167 (Search time: 0.002 seconds).
Discover
Subject
- 119 DFT
- 101 Homogeneous catalysis
- 68 Carbon dioxide fixation
- 68 Carbonate
- 54 Organocatalysis
- 48 DavePhos
- 48 Silver
- 46 Ketocarbonates
- 45 Heterocycles
- 44 Allenes
- next >
Calculation type
Method
- 75 RwB97XD
- 48 RPBE1PBE
- 22 SAOP
- 20 RB2PLYP-FC