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Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | TS-D_-E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.20390852; Eh | ||
![]() | TS-B_-E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.11762520; Eh | ||
![]() | TS-B_-D_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.13505602; Eh | ||
![]() | TS-3B_bis-3B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15224389; Eh | ||
![]() | TS-3B_-A_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15407101; Eh | ||
![]() | TS-3B_-3C_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15185087; Eh | ||
![]() | osC_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15630682; Eh | ||
![]() | osB_bis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15456674; Eh | ||
![]() | MECP-osB_bis-3B_bis-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15453257; Eh | ||
![]() | MECP-osB_bis-3B_bis-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15455194; Eh | ||
![]() | MECP-B_-A_-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15053809; Eh | ||
![]() | MECP-B_-A_-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15051634; Eh | ||
![]() | MECP-B_-3B_bis-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.14706163; Eh | ||
![]() | MECP-B_-3B_bis-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.14707289; Eh | ||
![]() | MECP-3C_-osC_-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15632723; Eh | ||
![]() | MECP-3C_-osC_-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15637160; Eh | ||
![]() | E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.24606199; Eh | ||
![]() | D_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.21646217; Eh | ||
![]() | B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | RM06 | 6-31+G(D) GENECP | -1283.15473776; Eh | ||
![]() | 3C_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15625622; Eh | ||
![]() | 3B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15747240; Eh | ||
![]() | 3B_bis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15498635; Eh | ||
![]() | TS-osC_-E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UM06 | 6-31+G(D) GENECP | -1283.15426108; Eh |
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