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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /PBE/Mo Mo05O17-2H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 6-Sep-2024 | /PBE/Mo Mo06O20-0H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 10-May-2024 | CuHHSB_am_AcO-trans | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1874.75147676; Eh | |||
 | 10-May-2024 | CuHHSB_im_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1874.28186520; Eh | |||
 | 10-May-2024 | CuHHSB_am_AcO | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1874.75126160; Eh | |||
 | 10-May-2024 | CuHHSB_am_H2O | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1722.54133998; Eh | |||
 | 10-May-2024 | AcO_H2O_7 | Pisanu, Federico | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -763.760745242; Eh | |||
 | 26-Aug-2024 | geom259_nox_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -934.960868; Eh | |||
 | 6-Sep-2024 | /PBE/Mo Mo05O16-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 18-Jun-2024 | /Transition_states/Cd/0001 2214-2113 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - |
Results 72761-72770 of 104128 (Search time: 0.046 seconds).
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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
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