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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 7 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.19733136; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.01248042; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/TMS/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -449.295104512; Eh | |||
![]() | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -268.413460238; Eh | |||
![]() | 1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -188.644648902; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/IR/wB97xD/HCarb/B3LYP B3LYP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -2027.48159170; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/IC_Me/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1878.31864583; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.01031679; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/IC_3/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1839.01065991; Eh | |||
![]() | 1-Dec-2017 | /NMR_IR/NMR/BP86/OMe/IC_Me/IC_Me_2/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1878.31971964; Eh |
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