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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Jan-2020 | TS2a_Int5b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.29721106; Eh | ||||
8-Jan-2020 | TSInt2a_Int3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1754.51094917; Eh | ||||
8-Jan-2020 | TS1a_Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1214.17912493; Eh | ||||
8-Jan-2020 | AuPMe3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -596.603072418; Eh | ||||
8-Jan-2020 | Int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.30804510; Eh | ||||
8-Jan-2020 | Int5b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.34800879; Eh | ||||
8-Jan-2020 | Int6b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.34519211; Eh | ||||
8-Jan-2020 | TSInt6a_Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.34252725; Eh | ||||
8-Jan-2020 | Int5a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.34591021; Eh | ||||
8-Jan-2020 | Int7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G* SDD GENECP | -1257.38633291; Eh |
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