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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Nov-2016 | /7_membered_lactone/Optimisations TS_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | - | -1111.13825847; Eh | |||
 | 15-Dec-2016 | Mo132_HCOO | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 21-Oct-2016 | /Ge2Fe6W18 HS_S=15 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | DZP; TZP | - | |||
 | 13-Dec-2016 | fullcapsule_HCOO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 25-Nov-2016 | /7_membered_lactone/Optimisations Int_1 | Bandeira, Nuno | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | - | -1111.16076082; Eh | |||
 | 19-Sep-2016 | /Cs1_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.83021916; Eh | |||
 | 13-Dec-2016 | positivemodel_CH3COO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | positivemodel_A | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_HSO4 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_CO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - |
Results 8721-8730 of 103542 (Search time: 0.007 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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