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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-May-2021 | MECP-3C-osC-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1275.55946826; Eh | ||||
11-May-2021 | E | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1275.65490008; Eh | ||||
11-May-2021 | B | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1275.58678162; Eh | ||||
11-May-2021 | TS-3B_bis-3B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31+G(D) GENECP | -1283.15224389; Eh | ||||
11-May-2021 | TS-B_-E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1283.11762520; Eh | ||||
11-May-2021 | TD_A | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06; TD-FC | 6-31+G(D) GENECP | -1125.3428295; Eh | ||||
11-May-2021 | TS-3B_-3C_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31+G(D) GENECP | -1283.15185087; Eh | ||||
11-May-2021 | TS-3B-A | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UM06 | 6-31+G(D) GENECP | -1275.55904047; Eh | ||||
11-May-2021 | osC_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1283.15630682; Eh | ||||
11-May-2021 | TS-B-E | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1275.52880389; Eh |
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