Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.04408057; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -3.07453659; Eh | ||||
19-Sep-2018 | /2_electrons/1_H+/W2O2S8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.25247874; Eh | ||||
19-Sep-2018 | /2_electrons/1_H+/W2O2S8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.27756225; Eh | ||||
19-Sep-2018 | /2_electrons/1_H+/W2O2S8H B1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.27247570; Eh | ||||
19-Sep-2018 | /2_electrons/1_H+/W2O2S8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.25781515; Eh | ||||
19-Sep-2018 | /2_electrons/1_H+/Mo2O2S8H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.18600081; Eh | ||||
19-Sep-2018 | /2_electrons/2_H+/Mo2O2S8H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.24524121; Eh | ||||
19-Sep-2018 | /2_electrons/2_H+/Mo2O2S6H2 BA2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.89259021; Eh | ||||
19-Sep-2018 | /2_electrons/2_H+/Mo2O2S8H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.21831672; Eh |
Results 261-270 of 273 (Search time: 0.001 seconds).
Discover
Subject
- 28 DFT
- 28 Geometry Optimisation
- 28 Homogeneous catalysis
- 28 HSAB
- 28 Huisgen reaction
- 28 Keplerates
- 28 Mo132
- 28 Regioselectivity