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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Oct-2016 | /Rb8_Ta6 TD-DFT | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE; TD-FC | - | -1965.77311109; Eh | |||
 | 19-Sep-2016 | /Cs1_Nb6 DFT_stability | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | - | -1792.38294470; Eh | |||
 | 19-Sep-2016 | /Cs1_Ta6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1792.83068817; Eh | |||
 | 19-Sep-2016 | /Cs8_Nb6 Refreq | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RPBE1PBE | - | -1933.24140606; Eh | |||
 | 19-Sep-2016 | /Cs1_Ta6 AO_contribution_analysis | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=0 triangular_S=0_ | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 27-Mar-2017 | pentagon_raman | Melgar, Dolores | ADF; 2010; 01 | Single point | DFT | TZP | -242.53892012; eV | |||
 | 27-Mar-2017 | Linker_pent_opt | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 27-Mar-2017 | Linker_pent_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 27-Mar-2017 | formate_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - |
Results 9521-9530 of 103542 (Search time: 0.008 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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