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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Feb-2020 | /PaperStructures/Adducts I_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -636.118279666; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Adducts I_N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -697.073287438; Eh | |||
 | 29-Feb-2016 | FCa-trans-solv | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2464.24550675; Eh | |||
 | 1-Dec-2017 | /Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_Insertion/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2215.51032479; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Adducts I_W_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -712.599349142; Eh | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 DMCd+TDAd_Ag100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1579.24252119; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 DMCd+TDAd_Ag111CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1579.18954841; eV | |||
 | 18-Sep-2019 | /F2F_20th-September-2019_ETH/Ag_CeO2 MC2_ads_Ag100CeO2 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1579.50664360; eV | |||
 | 29-Feb-2016 | Int3a-trans | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3793.33015593; Eh | |||
 | 12-Feb-2019 | sa-IrCu-2215 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -435.15400327; eV |
Results 20551-20560 of 104510 (Search time: 0.014 seconds).
Discover
Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
- next >