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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
29-Jul-2021 | Ta10O28_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -13.27735671; Eh | ||||
29-Jul-2021 | V06O19_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -8.26597188; Eh | ||||
29-Jul-2021 | V07O21_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.30158028; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W03O10H2_intlineal W03O10H2_intlineal | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.28198562; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W03O10H1_intlineal W03O10H1_intlineal | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.31260512; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W04O14H2_int2 W04O14H2_int2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.14459585; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W02O7H1_int W02O7H1_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.06055492; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W01O4H0_int W01O4H0_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -1.79932939; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W04O13H1_int3 W04O13H1_int3 | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
1-Mar-2023 | /Minima_Calculations/H5O2 H5O2 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 751-760 of 842 (Search time: 0.002 seconds).