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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | bp86SP_H3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1746497; Eh | |||
 | 4-Sep-2023 | bp86SP_H5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.2013973; Eh | |||
 | 4-Sep-2023 | bp86SP_I1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1061.5355617; Eh | |||
 | 4-Sep-2023 | bp86SP_I4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1061.5439717; Eh | |||
 | 4-Sep-2023 | bp86SP_I5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1061.5416506; Eh | |||
 | 4-Sep-2023 | bp86SP_Q1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1956615; Eh | |||
 | 4-Sep-2023 | bp86SP_Q4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1993445; Eh | |||
 | 4-Sep-2023 | bp86SP_Q7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1929315; Eh | |||
 | 4-Sep-2023 | bp86SP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1692341; Eh | |||
 | 4-Sep-2023 | bp86SP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1862319; Eh | |||
 | 4-Sep-2023 | bp86SP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1061.5156435; Eh | |||
 | 4-Sep-2023 | bp86SP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1061.5416327; Eh | |||
 | 4-Sep-2023 | bp86SP_TSQ1-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1862942; Eh | |||
 | 4-Sep-2023 | bp86SP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1818029; Eh | |||
 | 7-Feb-2018 | /BP_Opt/LaPr/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/LaPr/Inv Inv | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/LaPr_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd/Inv/Restart Restart | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - |