Browsing by Subject Cyclotrimerization
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Mar-2024 | A1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -905.209831685; Eh | |||
| 26-Mar-2024 | A2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1213.62891760; Eh | |||
| 26-Mar-2024 | A2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1213.64490739; Eh | |||
| 26-Mar-2024 | A2c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1213.63999928; Eh | |||
| 26-Mar-2024 | A3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1213.68366070; Eh | |||
| 26-Mar-2024 | A3-T | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1213.63718868; Eh | |||
| 26-Mar-2024 | A4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.11381365; Eh | |||
| 26-Mar-2024 | A4-T | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1522.06662750; Eh | |||
| 26-Mar-2024 | A4b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1830.54121806; Eh | |||
| 26-Mar-2024 | A4iso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.10289721; Eh | |||
| 26-Mar-2024 | A5b-S | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31G* SDD GENECP | -1522.05710647; Eh | |||
| 26-Mar-2024 | A5b-T | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G* SDD GENECP | -1522.07094941; Eh | |||
| 26-Mar-2024 | A5endo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.14033242; Eh | |||
| 26-Mar-2024 | A5exo | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.14606368; Eh | |||
| 26-Mar-2024 | A6 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.25361862; Eh | |||
| 26-Mar-2024 | A7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -925.444021649; Eh | |||
| 26-Mar-2024 | A8 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* GEN | -925.323813940; Eh | |||
| 26-Mar-2024 | B1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.09112414; Eh | |||
| 26-Mar-2024 | B2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.14044642; Eh | |||
| 26-Mar-2024 | B2b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1830.56164587; Eh |