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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Mar-2026 | TS1e | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1227.8153646; Eh | |||
 | 12-Mar-2026 | 1c5 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1227.8694733; Eh | |||
 | 12-Mar-2026 | DCM | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -959.6790207; Eh | |||
 | 12-Mar-2026 | TS2e | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -6627.6233875; Eh | |||
 | 20-May-2025 | TSre_SP | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1594.1872018; Eh | |||
 | 20-May-2025 | E4_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -3743.21782010; Eh | |||
 | 20-May-2025 | E2_gas_b3lyp_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -3737.17489762; Eh | |||
 | 20-May-2025 | E2_gas_bp86_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -3737.5638706; Eh | |||
 | 20-May-2025 | E2_gas_bmk_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -3733.8167972; Eh | |||
 | 20-May-2025 | 4_wb97xd_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -580.0142502; Eh |
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- 748 Reaction mechanisms
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- 529 Copper
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- 294 Imine Condensation
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