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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Apr-2017 | /M06-2X adduct | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1055.76477778; Eh | ||||
18-Apr-2017 | /M06-2X 2Int_trans_bis | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | LanL2DZ; 6-311G** | -1616.32130695; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/TS_M062X TS_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -2103.15659843; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -268.296266125; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/IC_M062X IC_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1838.18388589; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -76.4198168837; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -188.572151701; Eh | ||||
1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1569.85395513; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1569.85435603; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -268.296365635; Eh |
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- 32 Aryl
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- 32 borilation
- 32 Cross-coupling
- 32 Nickel
- 12 Alcohols
- 12 Aluminum
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- 12 Epoxy-alcohols
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- 44 Gaussian
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