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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_4 0 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.01248042; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/TMS/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -449.295104512; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4/10 10 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.98621886; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/wB97xD/OH/IC/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.32362669; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/wB97xD/OH/IC/Butanone Butanone | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1838.32464845; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_2/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -307.745165095; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/wB97xD/OMe/Glycidol_Me/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -307.612159216; 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/wB97xD/TMS/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -449.197277534; Eh |
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- 169 Aluminum
- 169 Cyclic carbonates
- 169 Homogeneous catalysis
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms