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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | SP_B3b_alt | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.4363624; Eh | |||
 | 29-Jul-2024 | F3-flat | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1090.07534304; Eh | |||
 | 29-Jul-2024 | TSE2_SM9 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1279.37381571; Eh | |||
 | 29-Jul-2024 | B2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1305.17907803; Eh | |||
 | 29-Jul-2024 | TSC3a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1496.89994398; Eh | |||
 | 17-Jan-2026 | SP_E3diso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3475955; Eh | |||
 | 29-Jul-2024 | SP_TSE2b_SM15 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1284.2695228; Eh | |||
 | 29-Jul-2024 | SP_TSE6_b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1114.4082522; Eh | |||
 | 29-Jul-2024 | SP_F4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.3117426; Eh | |||
 | 29-Jul-2024 | Int2_SM6b_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1293.52893479; Eh |
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