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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/TMS/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -449.295104512; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_2 Glycidol_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -307.745165095; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_3/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -307.747447502; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -307.746396501; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_3 Glycidol_3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -268.401422796; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/Glycidol/Glycidol_2/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -268.432069895; 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/OH/IC/Rot_3 6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.16743004; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.00710847; 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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- 224 Nickel
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- 96 Borylation
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- 73 Structure-activity relationships
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