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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-osB_bis-3B_bis-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15455194; Eh | ||||
| 11-May-2021 | MECP-B_-3B_bis-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.14707289; Eh | ||||
| 11-May-2021 | MECP-3C_-osC_-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15637160; Eh | ||||
| 11-May-2021 | MECP-3C-osC-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1275.55942465; Eh | ||||
| 11-May-2021 | osB_bis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1283.15456674; Eh | ||||
| 11-May-2021 | MECP-B_-A_-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15051634; 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 | ||||
| 11-May-2021 | 3Bbis | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06 | 6-31+G(D) GENECP | -1275.55379673; Eh | ||||
| 11-May-2021 | D | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1275.61983288; Eh | ||||
![]() | 1-Sep-2023 | A-1a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -1456.4804449; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
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- 294 Imine Condensation
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