Browsing by Subject Polyoxometalates
Showing results 21 to 40 of 103
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Dec-2020 | dimer_Zr-(OOH)(OH)-Zr | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3709.80230067; Eh | |||
![]() | 29-Sep-2020 | DSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
![]() | 29-Sep-2020 | DSiBOD_DMF | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
![]() | 29-Sep-2020 | DSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | B3LYP | TZ2P | - | |||
![]() | 15-Nov-2016 | Facing-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -767.94023186; eV | |||
![]() | 15-Nov-2016 | Facing-K-gas | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -769.10130560; eV | |||
![]() | 15-Nov-2016 | Facing-K-sol | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -775.14754492; eV | |||
![]() | 15-Nov-2016 | Facing-sol | Lang, Zhong Ling | vasp; 5.3.5; 31Mar14 (build Feb 19 2015 11:02:36) complex | Geometry optimization | - | - | -775.01509331; eV | |||
![]() | 29-Sep-2020 | KSiBOD_CH2Cl2 | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
![]() | 29-Sep-2020 | KSiBOD_MeCN | Masip, Albert | ADF; 2017 | Single point | BP86 | TZP | - | |||
![]() | 17-Oct-2017 | pom1_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.10527399; Eh | |||
![]() | 17-Oct-2017 | pom1_2 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.17149045; Eh | |||
![]() | 17-Oct-2017 | pom1_3 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.19262679; Eh | |||
![]() | 17-Oct-2017 | pom1_4 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14050323; Eh | |||
![]() | 17-Oct-2017 | pom1_5 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.13259707; Eh | |||
![]() | 17-Oct-2017 | pom1_6 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14871761; Eh | |||
![]() | 17-Oct-2017 | pom2_1 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14738637; Eh | |||
![]() | 17-Oct-2017 | pom2_2 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14416347; Eh | |||
![]() | 17-Oct-2017 | pom2_3 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14416347; Eh | |||
![]() | 17-Oct-2017 | pom2_4 | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -5751.14558778; Eh |