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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_E2b_b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3314365; Eh | |||
 | 29-Jul-2024 | SP_MsO | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) GEN | -664.0002161; Eh | |||
 | 29-Jul-2024 | TSC2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1496.89648312; Eh | |||
 | 29-Jul-2024 | E4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1074.15814305; Eh | |||
 | 29-Jul-2024 | SM5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -309.653598615; Eh | |||
 | 16-Mar-2026 | DLPNO-CCSDparT_TSE3b-chair | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | dlpno-ccsd(t) | def2-tzvppd; def2-tzvppd/C; def2/J | -1068.96798070046748; Eh | |||
 | 16-Mar-2026 | SP_E3c_B3LYPD3BJ | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | DFT | def2-tzvppd; def2/J | -1073.92328855581400; Eh | |||
 | 29-Jul-2024 | SP_TSE5aN | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3075834; Eh | |||
 | 29-Jul-2024 | SP_TSB9biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1116.8153213; Eh | |||
 | 29-Jul-2024 | E6Nb-goldful | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1074.16666377; Eh |
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