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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)(NtClPh)] Singlet | Alcover, Gerard | TURBOMOLE; 6.4 | Geometry optimization | DFT | def2-TZVP | -3766.873792517; Eh | |||
 | 24-Sep-2016 | Ag4-Pd13-nowat | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -23109.1932097; Eh | |||
 | 14-May-2018 | /NbK Nb-oxo_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
| 24-Sep-2016 | Ag4-Pd13-water-opt | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -24026.5495118; Eh | |||
| 24-Sep-2016 | Ag1-Pd13-opt | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -22901.4455916; Eh | |||
| 24-Sep-2016 | Ag2-Pd13-opt | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UB3LYP | - | -23276.4880449; Eh | |||
| 24-Sep-2016 | Ag3-Pd15-opt | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -9517.18803180; Eh | |||
 | 17-Oct-2017 | adduct-5_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2896522; Eh | |||
 | 17-Oct-2017 | pom2_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14738637; Eh | |||
 | 17-Oct-2017 | pom2_5 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.15534709; 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