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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | - | ||||
1-Mar-2023 | /Minima_Calculations/W04O14H2_int W04O14H2_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.14955559; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W03O11H2_intwlineal W03O11H2_intwlineal | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.87324156; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W04O14H1_intC W04O14H1_intC | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.15902860; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W05O16H2_int W05O16H2_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.78697693; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W04O14H1_int W04O14H1_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.17176154; Eh | ||||
1-Mar-2023 | /Minima_Calculations/W01O6H6_int W01O6H6_int | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.84818052; Eh |
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