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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2017 | linker_pent_raman | Melgar, Dolores | ADF; 2010; 01 | Single point | DFT | TZP | -509.10308446; eV | |||
 | 27-Mar-2017 | pore_optimization | Melgar, Dolores | ADF; 2010; 01 | Geometry optimization | DFT | TZP | -860.55692039; eV | |||
 | 27-Mar-2017 | Pentagon_opt | Melgar, Dolores | ADF; 2010; 01 | Geometry optimization | DFT | TZP | -242.53610607; eV | |||
 | 27-Mar-2017 | pore_raman | Melgar, Dolores | ADF; 2010; 01 | Single point | DFT | TZP | -834.92868791; eV | |||
 | 27-Mar-2017 | linker_pentagon_opt | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 27-Mar-2017 | sulfate_Raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 27-Mar-2017 | carbonate_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 27-Mar-2017 | linker_raman | Melgar, Dolores | ADF; 2010; 01 | Frequencies | DFT | TZP | - | |||
 | 27-Mar-2017 | pore_IR | Melgar, Dolores | ADF; 2010; 01 | Frequencies | DFT | TZP | - | |||
 | 27-Mar-2017 | Mo7O24_opt | Melgar, Dolores | ADF; 2010; 01 | Geometry optimization | DFT | TZP | -276.35762982; eV |
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