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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/BP86/Reactants/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -268.408492169; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/Bp86_D3/DZP DZP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | - | -2103.50888205; Eh | |||
 | 6-Apr-2022 | /OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -3943.15797017; Eh | |||
 | 6-Apr-2022 | /Qmodel1 Qmodel1 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -3943.1579702; Eh | |||
 | 6-Apr-2022 | /Qmodel2 Qmodel2 | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3693.2432577; Eh | |||
 | 20-Mar-2023 | /Lindqvist/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -1775.0327196; Eh | |||
| 20-Mar-2023 | /Lindqvist/Ta/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -1779.6009297; Eh | |||
| 20-Mar-2023 | /Lindqvist/Ta/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -1775.49203780; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3693.2432577; Eh | |||
| 20-Mar-2023 | /Keggin/Mo/X=Si/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -4123.2279058; Eh |
Results 51-60 of 121 (Search time: 0.002 seconds).