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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2022 | /Cu sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -16.93835322; eV | |||
 | 30-Jun-2023 | Ni-3xN6-Ni-3xN6-6.18_09 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1979.27487260; eV | |||
 | 23-Sep-2022 | /pNO2Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pNO2Ph_pNMe2PhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G** GEN | -1867.05542275; Eh | |||
 | 23-Sep-2022 | /pNMe2_Bpin/pOMe_PhI/large_basis_sets Cu_Phen_pNMe2Ph-pOMePh_I | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -1777.1380904; Eh | |||
 | 23-Sep-2022 | /pNMe2_Bpin/pOMe_PhI/large_basis_sets Cu_Phen_pNMe2Ph_pOMePhI | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -1777.0312281; Eh | |||
 | 23-Sep-2022 | /pOMePh_Bpin/PhI/large_basis_sets Cu_Phen_pOMePhPh_I | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -1643.1211667; Eh | |||
 | 23-Sep-2022 | /pOMePh_Bpin/PhI/large_basis_sets OATS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -1642.9821044; Eh | |||
 | 23-Sep-2022 | /pOMePh_Bpin/PhI/large_basis_sets pOMePh-Ph | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311+G** GEN | -578.0134339; Eh | |||
 | 23-Sep-2022 | /pNO2Ph_Bpin/PhI TMTS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G* SDD GEN | -1559.11985922; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group2/cu/111 cu-2411-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -210.74398717; eV |
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- 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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