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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | B-rot | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5472129; Eh | ||
 | TS-BC-rot | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5347372; Eh | ||
 | C-rot | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5442061; Eh | ||
 | TS-CD-rot | Díaz-Ruiz, Marina | Gaussian; 09; EM64L-G09RevD.01 | RB3LYP | CC-PVTZ GENECP | -3141.5379338; Eh | ||
 | /model_system TS-AB | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5366674; Eh | ||
 | /model_system B | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5444712; Eh | ||
 | /model_system TS-BC | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5184807; Eh | ||
 | /model_system C | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.542639; Eh | ||
 | /model_system TS-CD | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5352069; Eh | ||
 | /model_system D | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5435509; Eh | ||
 | /model_system TS-DE | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | RB3LYP | CC-PVTZ GENECP | -3141.5367119; Eh |
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