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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Feb-2022 | /Pathway_c5c4_cat Int1_k2 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.28781513; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat C1_Al | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.30521672; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat Int3C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.31144320; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_cat Int4C | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -4796.32245540; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat Int3B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.25144064; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat Int4B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.26142345; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat C1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.985868487; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat Int1A | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.23156897; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat Int2B | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -3226.20773723; Eh | ||||
11-Feb-2022 | /Pathway_c5c4_no_cat B1 | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -651.943278985; Eh |
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