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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Mar-2024 | B6cisoid | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.21993680; Eh | |||
 | 21-Oct-2016 | b6e | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 21-Oct-2016 | b6t | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
| 7-Mar-2024 | B6transoid | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.22127489; Eh | |||
| 7-Mar-2024 | B7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.22637584; Eh | |||
| 7-Mar-2024 | B8 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.67976774; Eh | |||
 | 4-Sep-2023 | b97d_NBO_H4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8152569; Eh | |||
 | 4-Sep-2023 | b97dSP_H1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8195316; Eh | |||
 | 4-Sep-2023 | b97dSP_H3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.7899776; Eh | |||
 | 4-Sep-2023 | b97dSP_H5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8152569; Eh | |||
 | 4-Sep-2023 | b97dSP_I1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.2165074; Eh | |||
 | 4-Sep-2023 | b97dSP_I4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.218995; Eh | |||
 | 4-Sep-2023 | b97dSP_I5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.2194957; Eh | |||
 | 4-Sep-2023 | b97dSP_Q1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8173549; Eh | |||
 | 4-Sep-2023 | b97dSP_Q4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8144584; Eh | |||
 | 4-Sep-2023 | b97dSP_Q7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8099308; Eh | |||
 | 4-Sep-2023 | b97dSP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.7889702; Eh | |||
 | 4-Sep-2023 | b97dSP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8049462; Eh | |||
 | 4-Sep-2023 | b97dSP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.1977535; Eh | |||
 | 4-Sep-2023 | b97dSP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.2191982; Eh |