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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | bmkSP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | 6-311+G(D,P) SDD GENECP | -1060.197896; Eh | |||
 | 4-Sep-2023 | bmkSP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | 6-311+G(D,P) SDD GENECP | -1060.2221702; Eh | |||
 | 4-Sep-2023 | bmkSP_TSQ1-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | 6-311+G(D,P) SDD GENECP | -1138.8042384; Eh | |||
 | 4-Sep-2023 | bmkSP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | 6-311+G(D,P) SDD GENECP | -1138.8058374; Eh | |||
 | 23-Apr-2020 | BN_alone | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2135.59286989; eV | |||
 | 24-Apr-2020 | BN_bdef | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2127.06567040; eV | |||
 | 24-Apr-2020 | BN_justpd | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1562.91193265; eV | |||
 | 24-Apr-2020 | BN_pdsa | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2126.00171161; eV | |||
 | 24-Apr-2020 | BN_schot | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2109.33612482; eV | |||
 | 24-Apr-2020 | BN_twist | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2128.79004042; eV | |||
 | 24-Apr-2020 | BN_vac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2118.42533168; eV | |||
 | 7-Mar-2023 | BnCH3ClN | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -825.812654779; Eh | |||
 | 17-Jul-2019 | BnepBenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -524.948316906; Eh | |||
 | 20-Sep-2019 | boroncluster | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
 | 4-Sep-2023 | bp86_NBO_H4 | 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_H1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311+G(D,P) SDD GENECP | -1140.1969619; Eh | |||
 | 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 |