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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | TSB10bisoH2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1116.56099338; Eh | |||
 | 29-Jul-2024 | TS2_SM7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1101.75517134; Eh | |||
 | 29-Jul-2024 | SM13 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -116.657647900; Eh | |||
 | 29-Jul-2024 | IRCTSE5b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-31G(D) SDD | -1074.14601914; Eh | |||
 | 16-Mar-2026 | SP_B11biso-goldless_TPSShD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -520.07352223672638; Eh | |||
 | 16-Mar-2026 | SP_F3c_M06 | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1089.90701988529077; Eh | |||
 | 29-Jul-2024 | SP_Int2_SM10_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1232.4103945; Eh | |||
 | 29-Jul-2024 | SP_TSB2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.407898; Eh | |||
 | 29-Jul-2024 | A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -944.532403688; Eh | |||
 | 29-Jul-2024 | SP_B2biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1305.4396402; Eh |
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