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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CHCO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.39412891; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -452.11268777; eV | |||
 | 8-Nov-2024 | N2 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -109.515657055; Eh | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/hollow_M5c-Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1135.40838929; eV | |||
 | 7-Nov-2024 | /Reactivity octa25-4-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -558.00501818; eV | |||
 | 7-Nov-2024 | /Reactivity octa25-3-clean | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -574.91847529; eV | |||
 | 26-Aug-2024 | geom92_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4005111; Eh | |||
 | 8-Nov-2024 | 74-Rh2-Ac4-C-Ph-CO2Et-CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1711.26069103; Eh | |||
 | 8-Nov-2024 | 68-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -2305.47530285; Eh | |||
 | 8-Nov-2024 | 70-Rh2-Ac4-CHCO2Et-CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.15634442; Eh |
Results 78381-78390 of 104126 (Search time: 0.048 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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