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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Nov-2022 | /U2@C60/U2@C60_O1/U2@C60-7septuplet U2@C60-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.60213312; Eh | ||||
18-Nov-2022 | /U2@C60/U2@C60_O2/U2@C60-7septuplet U2@C60-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.61340057; Eh | ||||
18-Nov-2022 | /U2@C60/U2@C60_O2/U2@C60-5quintuplet U2@C60-5quintuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.62464839; Eh | ||||
18-Nov-2022 | /U2@C80/U2@C80_O2/U2@C80-1singlet U2@C80-1singlet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.73312153; Eh | ||||
18-Nov-2022 | /U2@C80/U2@C80_O1/U2@C80-BS U2@C80-BS | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.72142953; Eh | ||||
18-Nov-2022 | /U2@C46(103) U2@C46(103) | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE | TZP | -15.36882621; Eh | ||||
18-Nov-2022 | /U2@C44(75) U2@C44(75) | Rosello, Yannick | ADF; 2017 | Geometry optimization | PBE | TZP | -14.70420212; Eh | ||||
18-Nov-2022 | /U2@C60/U2@C60_O1/U2@C60-5quintuplet U2@C60-5quintuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -24.63293598; Eh | ||||
18-Nov-2022 | /U2@C80/U2@C80_O1/U2@C80-7septuplet U2@C80-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.73312153; Eh | ||||
18-Nov-2022 | /U2@C80/U2@C80_O2/U2@C80-7septuplet U2@C80-7septuplet | Rosello, Yannick | ADF; 2019; 306 | Geometry optimization | PBE0 == Not Default == | TZP | -32.70151747; Eh |
Results 21-30 of 30 (Search time: 0.001 seconds).