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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Sep-2019 | /Profile_2 step_G | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.98485862; Eh | ||||
18-Sep-2019 | /Profile_1 step_D | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -34.80248893; Eh | ||||
18-Sep-2019 | Uoxo_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.15074571; Eh | ||||
18-Sep-2019 | /Profile_2 step_H | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.93808950; Eh | ||||
18-Sep-2019 | UO2_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -28.35056548; Eh | ||||
18-Sep-2019 | PhNCO | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP; SZ | -3.61343158; Eh | ||||
18-Sep-2019 | /Profile_2 step_I | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.99231928; Eh | ||||
18-Sep-2019 | CO2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | DZP | -0.82216804; Eh |
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