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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2018 | CHOOH+H₂ | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1125.88437424; eV | ||||
30-Jan-2018 | HCHOHOH | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1125.84132645; eV | ||||
30-Jan-2018 | CH₂O+H₂O | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1126.54574391; eV | ||||
30-Jan-2018 | CO | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1103.16050614; eV | ||||
30-Jan-2018 | HCHOHOH+H₂ | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1133.38781328; eV | ||||
30-Jan-2018 | CH₂O+2OH | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1126.80480296; eV | ||||
30-Jan-2018 | HCHOOH+OH | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1126.77409389; eV | ||||
30-Jan-2018 | CHO₂+OH | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1119.91072234; eV | ||||
30-Jan-2018 | CO+H₂O | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1118.01213435; eV | ||||
30-Jan-2018 | CH₂O | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1111.77110649; eV |
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