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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Mar-2023 | /Keggin/Mo/X=P/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -4174.88825215; Eh | |||
| 20-Mar-2023 | /Keggin/Mo/X=P/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3829.7901506; Eh | |||
| 20-Mar-2023 | /Keggin/Mo/X=P/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -4174.8882521; Eh | |||
| 20-Mar-2023 | /Keggin/Mo/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 20-Mar-2023 | /Keggin/Mo/X=Si/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -4123.22790579; Eh | |||
| 20-Mar-2023 | /Keggin/Mo/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3827.4956531; 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 | |||
| 20-Mar-2023 | /Keggin/Mo/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 20-Mar-2023 | /Keggin/Nb/X=Al/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -3943.15797017; 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/Nb/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -3943.1579702; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=Al/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 20-Mar-2023 | /Keggin/Nb/X=P/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -4041.99185244; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=P/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3697.4965348; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=P/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -4041.9918524; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=P/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - | |||
| 20-Mar-2023 | /Keggin/Nb/X=Si/OPT_IR OPT_IR | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | DEF2TZVP | -3990.19676204; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=Si/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | LANL2DZ | -3695.0555404; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=Si/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP | Segado, Mireia | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | DEF2TZVP | -3990.196762; Eh | |||
| 20-Mar-2023 | /Keggin/Nb/X=Si/Qmodel3_MDC_TZP Qmodel3_MDC_TZP | Segado, Mireia | ADF; 2019 | Single point | BP86 | TZP | - |