Browsing by Author Bandeira, Nuno
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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/0_H+ Mo2O2S6(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.67460734; Eh | |||
 | 19-Sep-2018 | /0_electrons/0_H+ Mo2O2S8(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.97429846; Eh | |||
 | 19-Sep-2018 | /0_electrons/0_H+ W2O2S8(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.01446985; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S6H A | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.63445499; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S6H B | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.65022452; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S6H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.63804783; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.93219869; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.93216777; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H B1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.94759396; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.93876636; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.92332575; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/Mo2O2S8H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.93461249; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.97276454; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.97275010; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H B1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.98676759; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.97753086; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.96374772; Eh | |||
 | 19-Sep-2018 | /0_electrons/1_H+/W2O2S8H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.97271051; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S6H2 BA1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.60475893; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S6H2 BA2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.60339154; Eh |