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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Oct-2017 | /Subs_Diol/Chelate_Diol_Freq Chelate_Diol_Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | ||||
18-Oct-2017 | /2V/V_Oxidation/V2_O2/V2_O2_0_2/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | ||||
22-Jul-2018 | /ADF/ADF_P303/Product Product | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /ADF/ADF_P303/Int Int | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /ADF/ADF_P303/Water Water | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /ADF/ADF_P303/HNO3 HNO3 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /ADF/ADF_P303/H2 H2 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /ADF/ADF_P303/NO3 NO3 | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
22-Jul-2018 | /ADF/ADF_P303/Py Py | Petrus, Enric | ADF; 2016 | Single point Minimum | DFT | TZP | - | ||||
18-Oct-2017 | /Radical/Rad2/Closed_Shell/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - |
Results 1-10 of 11 (Search time: 0.002 seconds).