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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-May-2021 | TS-D-E | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1275.60360048; Eh | ||||
11-May-2021 | 3A_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1132.85998450; Eh | ||||
11-May-2021 | MECP-osB_bis-3B_bis-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15453257; Eh | ||||
11-May-2021 | TS-osC-E | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31+G(D) GENECP | -1275.55808318; Eh | ||||
11-May-2021 | MECP-B-3B-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1275.55704755; Eh | ||||
11-May-2021 | MECP-B_-A_-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15053809; Eh | ||||
11-May-2021 | TS-D_-E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1283.20390852; Eh | ||||
11-May-2021 | TS-B_-D_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1283.13505602; Eh | ||||
11-May-2021 | E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1283.24606199; Eh | ||||
11-May-2021 | D_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1283.21646217; Eh |
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