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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Oct-2017 | /Organic_path_a TSa_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02771758; Eh | ||||
26-Oct-2017 | /Path_b HC2COOH | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization Minimum | DFT | DZP | -1.65410198; Eh | ||||
26-Oct-2017 | /Path_b TSb | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.13979688; Eh | ||||
26-Oct-2017 | /Path_b 1b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | - | ||||
26-Oct-2017 | /Organic_path_b 2b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.14947249; Eh | ||||
26-Oct-2017 | /Organic_path_b TSb_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02207163; Eh | ||||
26-Oct-2017 | /Path_b 2b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.15992143; Eh | ||||
26-Oct-2017 | /Organic_path_b TSb | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02593799; Eh | ||||
26-Oct-2017 | /Organic_path_b 1b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.04401733; Eh | ||||
26-Oct-2017 | /Path_b 2b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.17158947; Eh |
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