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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Apr-2020 | A-TSInt3c-4c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -4241.18599520; Eh | ||||
25-Apr-2020 | A-TSInt3a-4a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -4241.19083258; Eh | ||||
25-Apr-2020 | B-TSInt3d-4d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -4241.18893406; Eh |
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