Browsing by Subject cyclic carbonate
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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 | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.34314498; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RM062X | 6-311+G(D,P) | -2574.30981246; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.135334432510; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RPM6 | VSTO-6G ZDO | -0.176011816508; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Single point TS | - | VSTO-6G ZDO | -0.180405083024; Eh | ||||
10-Jan-2020 | br_anion | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.146559693852; 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 | ||||
10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -188.576513366; Eh | ||||
10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311+G(D,P) | -188.575173688; Eh | ||||
10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPM6 | VSTO-6G ZDO | -0.136748157787; Eh | ||||
10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.136085957426; Eh | ||||
10-Jan-2020 | co2 | Garay Ruiz, Diego | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | - | VSTO-6G ZDO | -0.134770358358; 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 |