Browsing by Subject Aluminum
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.09654544; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -2220.02941249; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen Frozen | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.03021300; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/Frozen/Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2220.08692276; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Frozen_OH/Zoom/Guess/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -2220.06742066; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom Zoom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.02519192; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom/Frozen_OH Frozen_OH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.10313125; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Before/Scan2/Zoom/Next Next | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2219.99057241; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back From_Back | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.03695007; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2219.49919538; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom1 Zoom1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.02228071; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom2 Zoom2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.01079469; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/From_Back/Scan/Zoom3 Zoom3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2143.55355475; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/CyclohexeneOx_Tests/Frozen_FromTS Frozen_FromTS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -2220.02696966; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3 B3LYP_D3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -2104.02860710; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP DZP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -2103.50675988; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP/Guess Guess | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -2103.50023950; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1838.93901688; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1570.49307571; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -188.643184827; Eh |