Browsing by Author Project, POROUSforAPP
Showing results 21 to 36 of 36
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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22-Feb-2018 | Pt_2H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.27963029; eV | ||||
22-Feb-2018 | Pt_2HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.04879647; eV | ||||
22-Feb-2018 | Pt_3C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.40086667; eV | ||||
22-Feb-2018 | Pt_3H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.62968318; eV | ||||
22-Feb-2018 | Pt_3HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.66827222; eV | ||||
22-Feb-2018 | Pt_4C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -681.95766016; eV | ||||
22-Feb-2018 | Pt_4H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -681.88679753; eV | ||||
22-Feb-2018 | Pt_TS-1to2C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -678.75586004; eV | ||||
22-Feb-2018 | Pt_TS-1to2H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.28997639; eV | ||||
22-Feb-2018 | Pt_TS-2Cto3C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.25249508; eV | ||||
22-Feb-2018 | Pt_TS-2HHto3HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.45638096; eV | ||||
22-Feb-2018 | Pt_TS-2Hto2HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -678.99311277; eV | ||||
22-Feb-2018 | Pt_TS-2Hto3H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -679.59852384; eV | ||||
22-Feb-2018 | Pt_TS-3Cto4C | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.17127030; eV | ||||
22-Feb-2018 | Pt_TS-3Hto3HH | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.18534472; eV | ||||
22-Feb-2018 | Pt_TS-3Hto4H | Project, POROUSforAPP | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -680.29220077; eV |