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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2020 | TSInt5a_Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.34398625; Eh | ||||
8-Jan-2020 | TSInt6b_int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.32802350; Eh | ||||
8-Jan-2020 | TSInt2a_Int4a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1754.51479281; Eh | ||||
8-Jan-2020 | TS2a_Int6b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.29292376; Eh | ||||
8-Jan-2020 | TS2a_Int5a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.29332129; Eh | ||||
8-Jan-2020 | TS2a_Int6a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.29458794; Eh | ||||
8-Jan-2020 | 2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* GEN | -583.384583717; Eh | ||||
8-Jan-2020 | 1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* GEN | -540.276142487; Eh | ||||
8-Jan-2020 | Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1754.52088294; Eh | ||||
8-Jan-2020 | TSInt5b_Int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.30510119; Eh |
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