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+/W2O2S8H2 BB8 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.94595479; Eh | |||
 | 19-Sep-2018 | /0_electrons/2_H+/W2O2S8H2 BC1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization TS | DFT | TZ2P | -2.92613662; 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/0_H+ Mo2O2S6(3-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.77436302; 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 | /1_electron/1_H+/Mo2OS6H A | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.76779368; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/Mo2OS6H B | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.78197825; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/Mo2OS6H C | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -2.75349322; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/Mo2OS8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.04768714; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/Mo2OS8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.07522384; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/Mo2OS8H B1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.07797135; 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/1_H+/Mo2OS8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.07797799; 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+/W2OS8H A1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.09569081; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/W2OS8H A2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.10472316; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/W2OS8H B1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.12331429; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/W2OS8H B2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.13325303; Eh | |||
 | 19-Sep-2018 | /1_electron/1_H+/W2OS8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.11561568; Eh |