Browsing by Title
Showing results 13225 to 13244 of 62969
< previous
next >
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Apr-2021 | /Diels_Alder ts-h9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -921.235504891; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-h9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -919.068048460; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-h9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -919.084304207; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-bq-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -960.559968747; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-bq-mixb | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -960.567286055; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-ma-gp | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -958.400660168; Eh | ||||
11-Apr-2021 | /Diels_Alder ts-ma9-ma-mixm | Sanchez Pladevall, Bruna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-311++G(D,P) | -958.416699756; Eh | ||||
22-Sep-2023 | Dimer | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1196.82683411; Eh | ||||
30-Sep-2020 | Dimer-SCN-nonet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3406.18054914; Eh | ||||
30-Sep-2020 | Dimer-SCN-quintet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3406.15977976; Eh | ||||
30-Sep-2020 | Dimer-SCN-septet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3406.18088343; Eh | ||||
30-Sep-2020 | Dimer-SCN-singlet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) GENECP | -3406.12992422; Eh | ||||
30-Sep-2020 | Dimer-SCN-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G(D) GENECP | -3406.16191810; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2872.53833084; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2872.59285755; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2872.53832048; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/Int3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D3 | 6-311G** | -2872.60031375; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | 6-311G** | -2872.53477824; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2/FAIL FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | 6-311G** | -2872.51049382; Eh | ||||
17-Oct-2016 | /Dimer/Al_Cl_Cl/Insertion/TS2/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -2872.53560904; Eh |