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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | geom54_aa_A_LLT_631Gd | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G(D) | -6869.7871227; Eh | |||
| 26-Aug-2024 | geom15_nox_w10_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -1088.3100367; Eh | |||
| 26-Aug-2024 | geom26_nox_w9_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1011.4102489; Eh | |||
| 26-Aug-2024 | geom0_w6_nodisp_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -458.8064732; Eh | |||
 | 6-Sep-2024 | /M06L/Ta Ta01O4-3H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 6-Sep-2024 | /M06L/Ta Ta01O4-4H | Buils, Jordi | ADF; 2019 | Single point | M06-L == Not Default == | TZP | - | |||
 | 9-May-2024 | /Ni/BS2/NHC A2 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -4619.3636838; Eh | |||
 | 9-May-2024 | /Ni/BS2/NHC A0 | Jover Modrego, Jesús | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | GEN | -2118.3343998; Eh | |||
 | 18-Jun-2024 | /Transition_states/Co/0001 2424-2325 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Improved Dimer Method | DFT | - | - | |||
| 26-Aug-2024 | geom15_nox2_w6_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1105.5752436; Eh |
Results 73251-73260 of 104128 (Search time: 0.05 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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