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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-May-2019 | /1-4 CF-U2-quintet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.77048399; Eh | ||||
14-May-2019 | /1-4 CF-U2-singlet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.77048399; Eh | ||||
14-May-2019 | /1-2 CF-U2-nonet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88017463; Eh | ||||
11-Dec-2017 | C72Cl | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.17910328; Eh | ||||
11-Dec-2017 | C72Cl2 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.28218781; Eh | ||||
14-May-2019 | /1-2 CF-U2-triplet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.88471036; Eh | ||||
11-Dec-2017 | C72Cl4 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.45098724; Eh | ||||
14-May-2019 | /1-4 CF-U2-triplet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.76318511; Eh | ||||
14-May-2019 | /1-4 CF-U2-nonet | Moreno Vicente, Antonio | ADF; 2017 | Geometry optimization | DFT | TZP | -43.78683556; Eh | ||||
11-Dec-2017 | C72Cl3 | Moreno Vicente, Antonio | ADF; 2013; 01 | Geometry optimization | DFT | TZP | -23.35778389; Eh |
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- 13 Fullerenes