Browsing by Subject Oxidation
Showing results 21 to 40 of 285
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Apr-2018 | 16 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1070.25883727; Eh | |||
 | 19-Apr-2018 | 17 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -881.702948789; Eh | |||
 | 13-Jul-2018 | 17t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -861.698599367; Eh | |||
 | 19-Apr-2018 | 18 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1819.30070720; Eh | |||
 | 13-Jul-2018 | 18t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1090.74468718; Eh | |||
 | 19-Apr-2018 | 19 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1819.31875289; Eh | |||
 | 13-Jul-2018 | 19t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1607.97369138; Eh | |||
 | 18-Oct-2017 | /1V/Alkoxide Alkoxide | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/Alkoxide/Hydrogen_Bond Hydrogen_Bond | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/Chelate Chelate | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/ICs/Ensemble_V2 Ensemble_V2 | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/ICs/IC IC | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/ICs/IC_HLigand IC_HLigand | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/ICs/IC_HOax IC_HOax | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 20-Oct-2017 | /1V/TS-OV TS-OV | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 20-Oct-2017 | /1V/TS-OV/Freq Freq-TS | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/TS_CC TS_CC | González Fabra, Joan | ADF; 2016 | TS | 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_BP_H2O V_BP_H2O | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /1V/V_BP_H2O/V_III V_III | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - |