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. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-May-2020 | 5MCC-O_(and_TBD-H(+)) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1397.15501828; Eh | ||||
19-May-2020 | TS2_(freq) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | 6-311G(D,P) | -1397.13542538; Eh | ||||
19-May-2020 | TS2_(opt) | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -1397.13542538; Eh | ||||
29-Sep-2021 | TS-2A_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2278.64752428; Eh | ||||
29-Sep-2021 | TS-2A_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2278.65013713; Eh | ||||
29-Sep-2021 | TS-2B_R | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2278.65359935; Eh | ||||
29-Sep-2021 | TS-2B_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2278.65584418; Eh | ||||
29-Sep-2021 | TS5_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RPBE1PBE | SDD SDD/DEF2TZV | -2507.51520490; Eh | ||||
29-Sep-2021 | Products_S | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -2507.55528383; Eh | ||||
29-Sep-2021 | HOAC | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE | SDD SDD/DEF2TZV | -228.811720929; Eh |
Results 21-30 of 68 (Search time: 0.001 seconds).
Discover
Subject
- 46 DavePhos
- 46 Homogeneous catalysis
- 46 Ketocarbonates
- 46 Silver
- 22 Acylation
- 22 Alcohols
- 22 DFT
- 22 Heterocycles
- 22 Hydrogen transfer
- 22 Isomerization
- next >
Program name
- 68 Gaussian
Calculation type