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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Sep-2023 | b3pw91SP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8147192; Eh | ||||
4-Sep-2023 | b3pw91SP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8315731; Eh | ||||
4-Sep-2023 | b3pw91SP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1061.1863663; Eh | ||||
4-Sep-2023 | b3pw91SP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1061.2123288; Eh | ||||
4-Sep-2023 | b3pw91SP_TSQ1-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.831181; Eh | ||||
4-Sep-2023 | b3pw91SP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3PW91 | 6-311+G(D,P) SDD GENECP | -1139.8276416; Eh | ||||
21-Oct-2016 | b4 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
4-Sep-2023 | B4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -869.618830398; Eh | ||||
7-Mar-2024 | B4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1447.37600769; Eh | ||||
7-Mar-2024 | B4b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1563.13037821; Eh | ||||
21-Oct-2016 | b5 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
7-Mar-2024 | B5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1446.96614954; Eh | ||||
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 |