Browsing by Subject Polymers
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Sep-2023 | A-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.15018535; Eh | |||
 | 22-Sep-2023 | A-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.60532990; Eh | |||
 | 22-Sep-2023 | B-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.14085392; Eh | |||
 | 22-Sep-2023 | B-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.58080900; Eh | |||
 | 28-Aug-2024 | bme | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -386.091448138; Eh | |||
 | 22-Sep-2023 | C-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.14108596; Eh | |||
 | 22-Sep-2023 | C-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.59124979; Eh | |||
 | 22-Sep-2023 | CO2 | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577036740; Eh | |||
 | 22-Sep-2023 | D-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2290.16025776; Eh | |||
 | 22-Sep-2023 | D-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -2366.61851001; Eh | |||
 | 22-Sep-2023 | Dimer | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1196.82683411; Eh | |||
 | 22-Sep-2023 | E-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.66531525; Eh | |||
 | 22-Sep-2023 | E-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.74996607; Eh | |||
 | 22-Sep-2023 | F-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.65184731; Eh | |||
 | 22-Sep-2023 | F-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.77827891; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix00a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4834847; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix00b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4840178; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix00c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4841608; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix00d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.486045; Eh | |||
| 28-Aug-2024 | FLUOmethyletherhelix0a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RCAM-B3LYP; TD-FC; RB3LYP | 6-31+G(D,P) 6-311+G(D,P) | -1309.4850079; Eh |