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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | TSB6biso_2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1116.55925833; Eh | |||
 | 29-Jul-2024 | TSE3c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1074.09817527; Eh | |||
 | 29-Jul-2024 | TSE7N-goldless | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) GEN | -477.331043019; Eh | |||
 | 29-Jul-2024 | SP_E11-goldless | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -288.8585538; Eh | |||
 | 29-Jul-2024 | TSE11 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1114.18517699; Eh | |||
 | 16-Mar-2026 | SP_A1_B3LYPD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -944.30625798745587; Eh | |||
 | 29-Jul-2024 | SP_TSB10biso-Ph | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1116.7939074; Eh | |||
 | 29-Jul-2024 | SP_TSF4a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.3119327; Eh | |||
 | 29-Jul-2024 | SP_TSE5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.2985089; Eh | |||
 | 29-Jul-2024 | SP_E2_SM15b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1284.3217463; Eh |
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