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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Jun-2018 | /2Propenol_Propylene TS_2Propenol_Propylene | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1131.12053134; eV | |||
 | 22-Jun-2018 | /2Propenol_Propylene TS_2propenolH_2propenol | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | PBE+U | - | -1132.05189141; eV | |||
 | 9-Jul-2019 | 2t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1467921; Eh | |||
 | 13-Jul-2018 | 2t | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1824.36999735; Eh | |||
 | 18-Oct-2017 | /2V/Dimer Dimer | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/TS_CC_V2 TS_CC_V2 | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/TS_CC_V2/Opt Opt | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/TS_CC_V2/Opt/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_Diol/Isom Isom | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_Diol/Scan Scan | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 18-Oct-2017 | /2V/V2_Diol/Scan/Zoom Zoom | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 18-Oct-2017 | /2V/V2_Diol/Scan_Tertiary_FAIL Scan_Tertiary_FAIL | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 18-Oct-2017 | /2V/V2_Diol/SP SP | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_Diol2 V2_Diol2 | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_OH_Ens V2_OH_Ens | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_OH_Ens/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V2_Product V2_Product | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/TS_O2_Singlet TS_O2_Singlet | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/TS_O2_Singlet/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 18-Oct-2017 | /2V/V_Oxidation/V2_O2/TS_O2_Triplet TS_O2_Triplet | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - |