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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2019 | /PU1_formation TSurea_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1782.31570343; eV | |||
 | 17-Apr-2019 | /PU1_formation TSurea_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1698.95851082; eV | |||
 | 17-Apr-2019 | /PU1_formation TSurea_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2006.43032153; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation PU1_ads | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2011.08083777; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation PU1_diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2011.08083777; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation PU1_diss+DMC_diss | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2049.90081300; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation PU4 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2050.20759739; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation TS1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2010.61656551; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation TS_methoxycarbonylation | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2049.58719555; eV | |||
 | 28-Feb-2017 | /PuS2(2+)/S=0 Linear_S=0 | Bandeira, Nuno | Molcas; v8.0.15-06-18 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=0 triangular_S=0_ | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=1 Linear_S=1 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=1 Triangular_S=1 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=2 Linear_S=2 | Bandeira, Nuno | Molcas; v8.0.15-06-18 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=2 Triangular_S=2 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=3 Septet_triangular | Bandeira, Nuno | Molcas; v8.0.15-06-18 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 3-May-2020 | Py | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 8-Mar-2018 | Py_rad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311+G** | -247.578117541; Eh | |||
 | 8-Mar-2018 | PyCl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311+G** | -707.871622305; Eh | |||
 | 9-Oct-2017 | pyrazine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -315.64994714; eV |