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/2_H+/Mo2O2S6H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.58402031; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S6H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.62041853; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S6H2 BB3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.62037781; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S6H2 BC1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.60151686; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S6H2 BC2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.59908294; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BA1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.89854356; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BA2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.90005365; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.87843809; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.90722986; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BB6 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.90417529; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BB7 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.90447036; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BB8 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.90837916; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BC1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.89290409; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/Mo2O2S8H2 BC2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.89206414; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BA1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.93775169; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BA2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.93913727; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BB1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.91536176; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BB2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.94601832; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BB6 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.94400040; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BB7 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.93242064; Eh |