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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jan-2017 | ADS_of_prop-2-en-1-ol_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.85432382; eV | ||||
23-Jan-2017 | Autocatalytic_hydrogenation_of_acetone_on_Au55 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -222.43813983; eV | ||||
23-Jan-2017 | NEB_of_2-prop-2en-1-ol_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4479.18656473; eV | ||||
23-Jan-2017 | ADS_of_acetone_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.90346460; eV | ||||
23-Jan-2017 | ADS_of_acrolein_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4471.11335139; eV | ||||
23-Jan-2017 | NEB_of_2-propanol_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4487.49890839; eV | ||||
23-Jan-2017 | NEB_of_propanal_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4479.18656473; eV | ||||
23-Jan-2017 | ADS_of_2-propanol_on_Au55(Ph2PO4)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4487.37094760; eV | ||||
23-Jan-2017 | ADS_of_propanal_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.52481309; eV | ||||
23-Jan-2017 | H2_dissociation_on_Au55 | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -168.43885835; eV |
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