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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Apr-2016 | /[Mn(Cor)(NMes)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | -2505.853231765; Eh | |||
 | 20-Apr-2016 | /[Mn(Cz)(NMes)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | U-DFT | def2-TZVP | -2554.016150579; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NMes)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -2505.877805756; Eh | |||
 | 20-Apr-2016 | /[Mn(Cz)(NMes)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -2554.039630778; Eh | |||
 | 18-Mar-2016 | APP1_iso124451 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77686954; Eh | |||
 | 18-Mar-2016 | APP2_124337 | Poblet, Josep M. | ADF; 2012; 01 | Geometry optimization | DFT | TZP | -30.77043136; Eh | |||
 | 14-May-2018 | /NbK TS_NbOO-CyH_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbK TS2-activ_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 20-Apr-2016 | /[Mn(Cor)(NTs)] Triplet | Alcover, Gerard | TURBOMOLE; 6.4 | Restricted geometry optimization | U-DFT | def2-TZVP | -2975.959964426; Eh | |||
 | 20-Apr-2016 | /[Mn(Cor)(NTs)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Restricted geometry optimization | DFT | def2-TZVP | -2975.970596016; 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