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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Oct-2017 | /Solvent_Toluene/Reactants/Diol Diol | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_BP_H2O V_BP_H2O | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/Chelate Chelate | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/TS_CC/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_Product_OH V_Product_OH | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_Product V_Product | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_OH_BP V_OH_BP | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /Solvent_Toluene/TS_CC TS_CC | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/TS_CC TS_CC | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/Alkoxide/Hydrogen_Bond Hydrogen_Bond | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - |
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