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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Oct-2017 | /Path_b HC2COOH | Bandeira, Nuno | ADF; 2013; 01 | Geometry optimization Minimum | DFT | DZP | -1.65410198; Eh | |||
 | 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 | |||
 | 27-Oct-2017 | /DFT/Pathway_1 1_4 | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -45.95756126; Eh | |||
 | 27-Oct-2017 | /DFT Amide_Product | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -23.21284734; Eh | |||
 | 27-Oct-2017 | /DFT/Pathway_3 3_2_2_triplet | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -46.65329050; Eh | |||
 | 27-Oct-2017 | /DFT/Water 3_2_1 | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -23.12908050; Eh | |||
 | 27-Oct-2017 | /DFT/Pathway_3 3_3_3 | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -23.44427102; Eh | |||
 | 27-Oct-2017 | /DFT/Water 3_2_2 | Bandeira, Nuno | ADF; 2016 | Geometry optimization Minimum | DFT | TZP; DZP | -46.27586050; Eh |
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