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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | E9 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -885.585519287; Eh | |||
 | 29-Jul-2024 | SP_TSB2biso_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.4089288; Eh | |||
 | 29-Jul-2024 | SP_TSE3a-boat | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3004728; Eh | |||
 | 29-Jul-2024 | SP_TSD2aiso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.2617885; Eh | |||
 | 29-Jul-2024 | SP_TSE4c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3016933; Eh | |||
 | 29-Jul-2024 | B11biso-goldful | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1116.66325147; Eh | |||
 | 29-Jul-2024 | SP_E4c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3117869; Eh | |||
 | 29-Jul-2024 | E8-goldful | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -885.579636589; Eh | |||
 | 29-Jul-2024 | TSE5N | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1302.78635320; Eh | |||
 | 16-Mar-2026 | SP_TSE3c_M06 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.89244327334973; Eh |
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