Browsing by Author Arranz, Isabel
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | 2 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** SDD GENECP | -361.780529937; Eh | |||
 | 20-May-2025 | 2_b3lyp_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -2922.69211114; Eh | |||
 | 20-May-2025 | 2_b3lyp_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -765.4384409; Eh | |||
 | 20-May-2025 | 2_bmk_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | GENECP | -2921.0967808; Eh | |||
 | 20-May-2025 | 2_bmk_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBMK | CC-PVTZ GENECP | -763.7669221; Eh | |||
 | 20-May-2025 | 2_bp86_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | GENECP | -2922.9254675; Eh | |||
 | 20-May-2025 | 2_bp86_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | CC-PVTZ GENECP | -765.5276609; Eh | |||
 | 20-May-2025 | 2_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -2918.57428033; Eh | |||
 | 20-May-2025 | 2_m062x_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -2922.5219276; Eh | |||
 | 20-May-2025 | 2_m062x_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | CC-PVTZ GENECP | -765.3717656; Eh | |||
 | 20-May-2025 | 2_m06_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2922.2673711; Eh | |||
 | 20-May-2025 | 2_m06_hf_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06HF | GENECP | -2922.787061; Eh | |||
 | 20-May-2025 | 2_m06_L_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06L | GENECP | -2922.4941434; Eh | |||
 | 20-May-2025 | 2_m06_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | CC-PVTZ GENECP | -765.1546829; Eh | |||
 | 20-May-2025 | 2_SP | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -765.4384409; Eh | |||
 | 20-May-2025 | 2_wb97xd_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -2922.5765966; Eh | |||
 | 20-May-2025 | 2_wb97xd_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -765.2924167; Eh | |||
 | 20-May-2025 | 3 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** SDD GENECP | -354.797518062; Eh | |||
 | 20-May-2025 | 3_b3lyp_gas | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -565.908879557; Eh | |||
 | 20-May-2025 | 3_b3lyp_toluene | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -565.9114694; Eh |