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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_3/10 10 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.00894838; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.82059351; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/Glycidol/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -268.435383606; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 6 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.91515836; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/wB97xD/OH/Glycidol/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -268.318778191; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.95668635; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.00992640; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 5 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.83332948; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_3 0 | 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_4 4 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.00347728; Eh |
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- 169 Alcohols
- 169 Aluminum
- 169 Cyclic carbonates
- 169 Epoxy-alcohols
- 169 Homogeneous catalysis
- 169 IR spectroscopy
- 169 NMR spectroscopy
- 169 Reaction mechanisms