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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_SM12 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -552.5128881; Eh | |||
 | 29-Jul-2024 | SP_P3c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -519.9477925; Eh | |||
 | 29-Jul-2024 | E2_SM11b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1053.26107510; Eh | |||
 | 29-Jul-2024 | SP_E5N | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1073.905617; Eh | |||
 | 16-Mar-2026 | SP_TSE3b-chair_TPSShD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1074.32683301956081; Eh | |||
 | 16-Mar-2026 | SP_B11biso-goldful_M06 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1116.36385865268471; Eh | |||
 | 29-Jul-2024 | SP_TSB3a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.4138549; Eh | |||
 | 29-Jul-2024 | SP_TSB2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.4228344; Eh | |||
 | 29-Jul-2024 | SP_A2a_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1321.4021697; Eh | |||
 | 29-Jul-2024 | TS2_SM9 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1510.44664710; Eh |
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