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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_TS2_SM11iso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1284.5763469; Eh | |||
 | 29-Jul-2024 | SP_TSE7dN | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1073.8406455; Eh | |||
 | 29-Jul-2024 | SP_Int2_SM9 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1510.7280433; Eh | |||
 | 29-Jul-2024 | SP_MsOH | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -664.4418412; Eh | |||
 | 29-Jul-2024 | SP_E2_SM8b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -946.1044447; Eh | |||
 | 29-Jul-2024 | SP_B5biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1116.8241633; Eh | |||
 | 29-Jul-2024 | P4c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -708.390056324; Eh | |||
 | 29-Jul-2024 | P1b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -288.772590216; Eh | |||
 | 16-Mar-2026 | SP_E3-flat_PBE0D4 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.49882912964176; Eh | |||
 | 29-Jul-2024 | A2a_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1321.13354273; Eh |
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