Browsing by Author Rodríguez Sugranyes, Arnau
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Jul-2025 | I-NHC-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.64006364; Eh | |||
| 3-Jul-2025 | I-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.10292637; Eh | |||
| 3-Jul-2025 | I-P-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.40288251; Eh | |||
| 3-Jul-2025 | I-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.27197190; Eh | |||
| 11-Sep-2024 | Ia | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D,P) GENECP | -4899.46157104; Eh | |||
| 3-Jul-2025 | II-NHC-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.64560648; Eh | |||
| 3-Jul-2025 | II-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.11819967; Eh | |||
| 3-Jul-2025 | II-P-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.40333615; Eh | |||
| 3-Jul-2025 | II-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.27485052; Eh | |||
| 11-Sep-2024 | IIa | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D,P) GENECP | -4899.43516621; Eh | |||
| 3-Jul-2025 | III-NHC-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2431.65218316; Eh | |||
| 3-Jul-2025 | III-NHC-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2430.12841960; Eh | |||
| 3-Jul-2025 | III-P-B3LYP | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -2204.41186223; Eh | |||
| 3-Jul-2025 | III-P-M06 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | LANL2DZ 6-31G(D,P) GENECP | -2203.28209047; Eh | |||
| 11-Sep-2024 | IIIa | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | SDD 6-31G(D,P) GENECP | -4899.43926196; Eh | |||
| 11-Sep-2024 | IIIb | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1250.83084628; Eh | |||
| 11-Sep-2024 | IIIc | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1175.62406095; Eh | |||
| 11-Sep-2024 | IIId | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1235.53043742; Eh | |||
| 11-Sep-2024 | IIIe | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1473.33504109; Eh | |||
| 11-Sep-2024 | IIIf | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1587.86327779; Eh |