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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_SM5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -309.7429062; Eh | |||
 | 29-Jul-2024 | SP_D2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.277233; Eh | |||
 | 29-Jul-2024 | E2_SM9b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1279.40182673; Eh | |||
 | 29-Jul-2024 | E2_SM5b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1023.14031156; Eh | |||
 | 29-Jul-2024 | TSA3b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1321.10351425; Eh | |||
 | 29-Jul-2024 | B5biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1116.62267893; Eh | |||
 | 29-Jul-2024 | MsOH | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -664.314644209; Eh | |||
 | 16-Mar-2026 | NBO_TSF3b-chair | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1089.84213899031465; Eh | |||
 | 29-Jul-2024 | SP_Int2_SM7b_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1101.9731331; Eh | |||
 | 29-Jul-2024 | SP_TSE2_SM10 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1001.2620474; Eh |
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