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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_b 1b_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.05331892; Eh | ||||
26-Oct-2017 | /Organic_path_b 2b | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.15845512; Eh | ||||
26-Oct-2017 | /Path_b TSb_ | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP; TZP | -29.12750256; Eh | ||||
26-Oct-2017 | /Path_b Mo14-N3CH2COO | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP; TZP | - | ||||
26-Oct-2017 | /Organic_path_a 1a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | - | ||||
26-Oct-2017 | /Organic_path_a 1a_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.05149871; Eh | ||||
26-Oct-2017 | /Organic_path_a 2a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization TS | DFT | DZP | -4.15348850; Eh | ||||
26-Oct-2017 | /Organic_path_a TSa | Bandeira, Nuno | ADF; 2013; 01 | TS | DFT | DZP | -4.02814516; Eh | ||||
26-Oct-2017 | /Path_a 2a | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.27047438; Eh | ||||
26-Oct-2017 | /Path_a 2a_ | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization | DFT | DZP; TZP | -29.24749316; Eh |
Results 11-20 of 44 (Search time: 0.001 seconds).
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- 28 DFT
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- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity
- 16 Nitrogen
- 16 Phosphorus
- 16 Porphine
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