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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 71-Rh2-Ac4-CHCO2Et-CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.14440304; Eh | |||
 | 8-Nov-2024 | 73-Rh2-Ac4-CHCO2Et-CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.14576603; Eh | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/slab unconv | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -480.91647906; eV | |||
 | 8-Nov-2024 | 46-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.20599587; Eh | |||
 | 8-Nov-2024 | 45-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.17807205; Eh | |||
 | 8-Nov-2024 | 47-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.17883619; Eh | |||
 | 8-Nov-2024 | 16-TpBrCF3_2Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3214.56300053; Eh | |||
 | 8-Nov-2024 | 18-TpF27Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4530.76821627; Eh | |||
 | 8-Nov-2024 | 19-TpF27Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4530.76824975; Eh | |||
 | 8-Nov-2024 | 17-TpBr_3Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1267.77759698; Eh |
Results 1361-1370 of 100138 (Search time: 0.004 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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