Browsing by Author Segado, Mireia
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2022 | /1_Lindqvist/Mo/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -1841.47343310; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Mo/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1841.4734331; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Mo/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -1836.4559472; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Mo/Qmodel3 Qmodel3 | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 6-Apr-2022 | /1_Lindqvist/Nb/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -1775.03271965; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Nb/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1775.0327196; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Nb/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -1770.3132097; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Nb/Qmodel3 Qmodel3 | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 6-Apr-2022 | /1_Lindqvist/Ta/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -1775.49203780; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Ta/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1775.4920378; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Ta/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -1779.6009297; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/Ta/Qmodel3 Qmodel3 | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 6-Apr-2022 | /1_Lindqvist/W/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -1835.13673192; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/W/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1835.1367319; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/W/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -1838.5579852; Eh | |||
| 6-Apr-2022 | /1_Lindqvist/W/Qmodel3 Qmodel3 | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 6-Apr-2022 | /2_Heptametalates/Mo/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -2286.87820422; Eh | |||
| 6-Apr-2022 | /2_Heptametalates/Mo/Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -2286.8782042; Eh | |||
| 6-Apr-2022 | /2_Heptametalates/Mo/Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -2280.9974364; Eh | |||
| 6-Apr-2022 | /2_Heptametalates/Mo/Qmodel3 Qmodel3 | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - |