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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | F2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1090.07413416; Eh | |||
 | 29-Jul-2024 | TSE4c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1074.09018211; Eh | |||
 | 29-Jul-2024 | TSE5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1074.09077197; Eh | |||
 | 16-Mar-2026 | DLPNO-CCSDparT_E2b | García-Padilla, Eduardo | Orca; 6.1.x; STABLE | Single point | dlpno-ccsd(t) | def2-tzvppd; def2-tzvppd/C; def2/J | -1069.00670568062355; Eh | |||
 | 29-Jul-2024 | SP_TSD2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.264477; Eh | |||
 | 29-Jul-2024 | B2aiso_b_OtherSide | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1305.18206813; Eh | |||
 | 29-Jul-2024 | C2biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1496.91950903; Eh | |||
 | 29-Jul-2024 | F3c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1090.10298298; Eh | |||
 | 29-Jul-2024 | C1c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1149.17046094; Eh | |||
 | 29-Jul-2024 | IRCTSB5biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-31G(D) SDD | -1305.21560947; Eh |
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