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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Sep-2018 | /2_electrons/1_H+/Mo2O2S8H B3 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.22122281; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BA2 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.04927364; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BC1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.03127574; Eh | ||||
19-Sep-2018 | /1_electron/2_H+/Mo2O2S8H2 BA1 | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.05011754; 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/0_H+ W2O2S8(2-) | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZ2P | -3.01446985; Eh | ||||
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/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 |
Results 1-10 of 90 (Search time: 0.001 seconds).