Browsing by Author González Fabra, Joan
Showing results 1346 to 1365 of 1735
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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/wB97xD/OH/Glycidol/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -268.318778191; 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/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/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1838.32362669; 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/wB97xD/OMe/Glycidol_Me/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -307.612159216; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/wB97xD/OMe/IC_Me/NMR NMR | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -1877.62037738; Eh | |||
 | 1-Dec-2017 | /NMR_IR/NMR/wB97xD/OMe/IC_Me/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -1877.62037738; 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 | |||
 | 1-Dec-2017 | /NMR_IR/NMR/wB97xD/TMS/Opt Opt | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -449.197277534; Eh | |||
 | 18-Oct-2017 | /No_Solvent/Alk_Isom Alk_Isom | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Chelate_Diol Chelate_Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/IC IC | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/IC_HLigand IC_HLigand | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/IC_HOax IC_HOax | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Product Product | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Reactants/Diol Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Reactants/H2O H2O | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Reactants/O2 O2 | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /No_Solvent/Reactants/V_BP V_BP | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - |