Browsing by Author González Fabra, Joan
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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 7 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.80541171; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4 8 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.82725805; 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_4/10 10 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1838.98621886; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/B3LYP/OH/IC/Rot_4/11 11 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1839.00732064; 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_2/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -307.745165095; 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/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/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/OMe/IC_Me/IC_Me_2/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | - | -1878.31649572; 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/OMe/IC_Me/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -1878.31864583; 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/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/TMS/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -449.295104512; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_2 Glycidol_2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -268.401087096; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_2/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | - | -268.430277461; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_3 Glycidol_3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | - | -268.402127800; Eh |