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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Oct-2017 | /1V/ICs/IC IC | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
18-Oct-2017 | /1V/ICs/Ensemble_V2 Ensemble_V2 | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
18-Oct-2017 | /1V/V_BP_H2O/V_III V_III | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
18-Oct-2017 | /1V/V_BP_H2O V_BP_H2O | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
23-Oct-2017 | /Subs_Diol/Product Product | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V2_Product V2_Product | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V_Oxidation/V2_O2/V2_O2/Freq Freq | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V_Oxidation/V2_O2/V2_O2_OH_Trip V2_O2_OH_Trip | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | ||||
26-Oct-2017 | /Organic_path_b 2b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.14947249; Eh | ||||
26-Oct-2017 | /Organic_path_b 1b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.04401733; Eh |
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