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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Dec-2016 | fullcapsule_CH2CHCOO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_CH3COO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_CO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_H2PO2 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_HCO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_HCOO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_HSO4 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_SeO4 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_SO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | fullcapsule_SO4 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 21-Feb-2022 | G | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -3131.13737534; Eh | |||
 | 27-Mar-2023 | G | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2861.37523845; Eh | |||
 | 27-Mar-2023 | G' | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2396.79967528; Eh | |||
 | 22-Sep-2023 | G-e | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1635.65200886; Eh | |||
 | 22-Sep-2023 | G-m | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -1169.78215907; Eh | |||
 | 29-Jun-2020 | g020101 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -6.76639487; eV | |||
 | 1-Jul-2020 | g020101 | García Muelas, Rodrigo | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -6.76639487; eV | |||
 | 29-Jun-2020 | g021101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21954868; eV | |||
 | 30-Jun-2020 | g021101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -14.21954868; eV | |||
 | 22-Jul-2018 | /G09/G09_P1/H2 H2 | Petrus, Enric | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1.17475627714; Eh |