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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BC1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.92613662; Eh | ||||
19-Sep-2018 | /1_electron/0_H+ Mo2O2S8(3-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.07578058; Eh | ||||
19-Sep-2018 | /1_electron/0_H+ W2O2S8(3-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.12222508; Eh | ||||
19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BC2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.92888594; Eh | ||||
19-Sep-2018 | /1_electron/1_H+/Mo2OS8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.07797799; Eh | ||||
19-Sep-2018 | /1_electron/1_H+/W2OS8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.09569081; Eh | ||||
19-Sep-2018 | /1_electron/1_H+/Mo2OS8H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.05173480; Eh | ||||
19-Sep-2018 | /1_electron/1_H+/Mo2OS8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.06846804; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BA6 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.03404205; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BA5 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.05021479; Eh |
Results 251-260 of 273 (Search time: 0.002 seconds).
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- 28 DFT
- 28 Geometry Optimisation
- 28 Homogeneous catalysis
- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity