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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Jun-2019 | /B2O4(C2H4)2 TS2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LanL2DZ; 6-311G** | -1827.39268439; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS4CsO_Bafter | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -1289.45827704; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 tetraB2 | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.867856224; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 Prod | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LanL2DZ; 6-311G** | -657.867856224; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 9 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.93183561; Eh | ||||
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/Glycidol/Glycidol_3/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -268.432722877; 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/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/B3LYP/OH/IC/Rot_4 7 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.80541171; Eh |
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- 224 Nickel
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- 96 Borylation
- 86 Halides
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- 73 Structure-activity relationships
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