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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom26_nox_w4_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -629.21018; Eh | |||
 | 6-Sep-2024 | /PBE/W W02O07-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -3.06055492; Eh | |||
 | 9-May-2024 | /Ni/BS2/NHC_CF3 TMTS | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -3125.1676317; Eh | |||
 | 9-May-2024 | /Ni/BS2/NHC_CF3 A5 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2872.5830839; Eh | |||
 | 9-May-2024 | /Ni/BS2/NHC_CF3 A4 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2872.5466173; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2322-1211+1112 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2316-2215 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
| 26-Aug-2024 | geom53_nox_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -858.5304053; Eh | |||
 | 6-Sep-2024 | /M06L/Ta Ta01O5-4H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
| 26-Aug-2024 | geom0_w3_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -229.283169847; Eh |
Results 76131-76140 of 104126 (Search time: 0.045 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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