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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Oct-2017 | pom1_6 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14871761; Eh | |||
 | 17-Oct-2017 | pom1_4 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14050323; Eh | |||
 | 17-Oct-2017 | tba_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -686.025411030; Eh | |||
 | 24-Sep-2016 | MgPd12AgNa3_nowat-opt | Lang, Zhong Ling | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -23232.4542874; Eh | |||
 | 14-May-2018 | /NbK TS1-activ_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 14-May-2018 | /NbK NbOO_K | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 17-Oct-2017 | adduct-2_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3963789; Eh | |||
 | 17-Oct-2017 | adduct-3_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3965050; Eh | |||
 | 17-Oct-2017 | adduct-4_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2976137; Eh | |||
 | 17-Oct-2017 | pom1_3 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.19262679; 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