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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 15-Dec-2016 | W132_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 15-Dec-2016 | W132_muOmuS | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 15-Dec-2016 | W132_muS2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 15-Dec-2016 | W72Mo60_muO2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 15-Dec-2016 | W72Mo60_muO_muS | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 15-Dec-2016 | W72Mo60_muS2 | Melgar, Dolores | ADF; 2012; 01 | Geometry optimization | DFT | TZP | - | |||
 | 3-Oct-2019 | wat_dosmet240ph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3425.5670597; Eh | |||
 | 3-Oct-2019 | wat_onemetBpf3b | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+G(D,P) SDD GEN | -3380.2414206; Eh | |||
 | 3-Oct-2019 | wat_set_Brpdpf32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3981.39977991; Eh | |||
 | 3-Oct-2019 | wat_set_Brpdpf3cis | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3340.39551958; Eh | |||
 | 3-Oct-2019 | wat_set_Brpdpf3trans | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3340.39518749; Eh | |||
 | 3-Oct-2019 | wat_set_Brpdpph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -4772.13274687; Eh | |||
 | 3-Oct-2019 | wat_set_Brpdpph3cis | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) SDD GEN | -3735.76392258; Eh | |||
 | 3-Oct-2019 | wat_set_Me | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) GEN | -39.8471784708; Eh | |||
 | 3-Oct-2019 | wat_set_Ph | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D,P) GEN | -231.577879224; Eh | |||
 | 26-Nov-2019 | Water | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -14.21877278; eV | |||
 | 9-Nov-2018 | /water//water complexes aq-bpinalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1877.4308632; Eh | |||
 | 9-Nov-2018 | /water//water complexes aq-bpinauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -732.9953249; Eh | |||
 | 9-Nov-2018 | /water//water complexes aq-bpinconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -682.5356091; Eh | |||
 | 9-Nov-2018 | /water//water complexes aq-bpincro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -566.9143371; Eh |