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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 72-Rh2-Ac4-CHCO2Et-CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.15773763; Eh | |||
 | 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_001/2_layer/adsorption/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -432.26497957; eV | |||
 | 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 | 44-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.20474477; Eh | |||
 | 26-Aug-2024 | w3_HLT_B3LYP_6311Gdp_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -229.3865564; Eh | |||
| 26-Aug-2024 | w4_B3LYP_6311Gdp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -305.8680065; Eh | |||
 | 8-Nov-2024 | 42-TpBr_3Ag_C-Ph-CO2Et_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1539.41992062; Eh | |||
| 26-Aug-2024 | w3_HLT_B3LYP_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -229.3920345; Eh |
Results 78391-78400 of 104126 (Search time: 0.047 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 >