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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | SM14b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -115.717533455; Eh | |||
 | 16-Mar-2026 | SP_B11biso-goldful_B3LYPD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1116.37943019266004; Eh | |||
 | 29-Jul-2024 | SP_Int2_SM6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1293.75941; Eh | |||
 | 29-Jul-2024 | SP_E2_SM10b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1001.2896061; Eh | |||
 | 29-Jul-2024 | SP_E2_SM7b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -870.8569741; Eh | |||
 | 29-Jul-2024 | TSE3b-boat | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1074.09490563; Eh | |||
 | 29-Jul-2024 | TSE2_SM14 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -944.918798273; Eh | |||
 | 29-Jul-2024 | D2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1090.07408823; Eh | |||
 | 16-Mar-2026 | SP_B11biso-goldful_PBE0D4 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1115.95746220516435; Eh | |||
 | 16-Mar-2026 | SP_E2b_M06 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.91976708580637; Eh |
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