Browsing by Subject Polyoxometalates
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2023 | /Decametalates/Nb/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -2681.66029039; Eh | |||
| 20-Mar-2023 | /Decametalates/Nb/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -2673.8540134; Eh | |||
| 20-Mar-2023 | /Decametalates/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -2681.6602904; Eh | |||
| 20-Mar-2023 | /Decametalates/Nb/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 20-Mar-2023 | /Decametalates/Ta/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -2682.39558566; Eh | |||
| 20-Mar-2023 | /Decametalates/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -2689.2885814; Eh | |||
| 20-Mar-2023 | /Decametalates/Ta/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -2682.3955857; Eh | |||
| 20-Mar-2023 | /Decametalates/Ta/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 20-Mar-2023 | /Decametalates/V/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -11551.8308677; Eh | |||
| 20-Mar-2023 | /Decametalates/V/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -2823.5849889; Eh | |||
| 20-Mar-2023 | /Decametalates/V/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -11551.8308677; Eh | |||
| 20-Mar-2023 | /Decametalates/V/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 27-Mar-2017 | formate_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 10-Jul-2017 | Glucose | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -138.32420357; eV | |||
 | 10-Jul-2017 | Glucose_without_-O3H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.86342534; eV | |||
 | 10-Jul-2017 | Glusoce_without_-O4H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.79753982; eV | |||
| 27-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | |||
| 27-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | |||
| 28-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh | |||
 | 29-Jul-2021 | H2O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -0.52905636; Eh |