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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2018 | V-oxo_2e_dist_triplet | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UB3LYP | lanl2dz; 6-31g(d,p) | -4815.68408576; Eh | |||
 | 28-Jun-2017 | Lu3N@C80_PHHJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.92251004; eV | |||
| 28-Jun-2017 | Lu3N@C80_THJ_ori2 | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.82350679; eV | |||
| 28-Jun-2017 | Lu3N@C80_mixte | Abella, Laura | ADF; 2016 | Single point Minimum | DFT | TZP | -1459.96163559; eV | |||
 | 14-May-2018 | /NbL-H TS-activ_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbL-H NbOH_LH | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 5-Apr-2016 | /Chapter_5/TD-DFT (SCH3)Fe(IV)O(Porph)_LS_TPSSh | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_4/TD-DFT Fe(qsal)2_LS_B3LYP_STAR | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
 | 5-Apr-2016 | /Chapter_3/TD-DFT Fe(phen)3_LS_PBE0 | Saureu, Sergi | Orca; 3.0.1; RELEASE | Single point | TDDFT | def2-TZVP; def2-TZVP/J | - | |||
 | 20-Nov-2020 | GD3FeOHFe2FeOH_8_21 | Besora, Maria | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GENECP | -7000.41245890; Eh |
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Subject
- 186 Polyoxometalates
- 116 Adsorption
- 91 Fullerenes
- 77 Boron
- 77 Vanadium
- 68 Protonation
- 68 Vanadates
- 61 Bioinorganic chemistry
- 61 Biological activity
- 58 Epoxidation
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Date issued
- 3 2016