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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Jul-2020 | TS6t | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31G* SDD GENECP | -10894.1303108; Eh | ||||
7-Jul-2020 | TS7s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G* SDD GENECP | -10894.2308521; Eh | ||||
7-Jul-2020 | R2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -347.732015551; Eh | ||||
7-Jul-2020 | NTs_trip | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* GENECP | -874.183417106; Eh | ||||
7-Jul-2020 | NTs | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -874.159159797; Eh | ||||
7-Jul-2020 | HI1ct | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -9867.38211325; Eh | ||||
7-Jul-2020 | P3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GENECP | -1222.04855705; Eh | ||||
7-Jul-2020 | HI2bt | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -9867.39201128; Eh | ||||
7-Jul-2020 | R1t | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -9672.05725859; Eh | ||||
7-Jul-2020 | R1s | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -9672.05337563; Eh |
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