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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/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/Glycidol/Glycidol_2 Glycidol_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -268.401012132; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/Glycidol/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -268.435383606; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1839.01248042; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_3 Glycidol_3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -307.747447502; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/IC_Me/IC_Me_3/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1878.31895931; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/IC_2/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1839.01614752; Eh | ||||
1-Dec-2017 | /NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -307.746396501; 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 |
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