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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Nov-2020 | 9aa-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.27825180; Eh | ||||
14-Nov-2020 | 9aa-Int5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.29165613; Eh | ||||
14-Nov-2020 | 9aa-TS1a-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.25358617; Eh | ||||
14-Nov-2020 | 9aa-TS1b-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.25172581; Eh | ||||
14-Nov-2020 | 9aa-TS1c-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.25159275; Eh | ||||
14-Nov-2020 | 9ab-In1b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.26611105; Eh | ||||
14-Nov-2020 | 9ab-Int1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.26158377; Eh | ||||
14-Nov-2020 | 9ab-Int1c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.26731024; Eh | ||||
14-Nov-2020 | 9ab-Int2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.28730302; Eh | ||||
14-Nov-2020 | 9ab-Int3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.26822499; Eh | ||||
14-Nov-2020 | 9ab-Int5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.29627700; Eh | ||||
14-Nov-2020 | 9ab-TS1a-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.25087812; Eh | ||||
14-Nov-2020 | 9ab-TS1b-3 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.24870522; Eh | ||||
14-Nov-2020 | 9ab-TS1c-2 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.25648322; Eh | ||||
14-Nov-2020 | 9ab-TS2-5 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1564.28489795; Eh | ||||
26-Apr-2017 | 9b | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d); LANL2DZ | -2268.14644434; Eh | ||||
14-Nov-2020 | 9b-Int6 | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1448.58346222; Eh | ||||
14-Nov-2020 | 9b-Int7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1448.59953985; Eh | ||||
14-Nov-2020 | 9b-TS6-7a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -1448.57198018; Eh | ||||
14-Nov-2020 | 9b-TS6-7b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1448.57804943; Eh |