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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Nov-2018 | /vacuum/metal_frag oso3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -315.280225272; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag PdHPH32b3lyp_new2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -814.612353256; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag PdPH3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -471.084751307; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag ptf5b3lypIV | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -618.678667707; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag ptph3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -462.535489522; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag rhh2o5b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -491.481478846; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag rush4b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1690.16357893; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag snme3b3lyp_noNe | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -122.858738143; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag tame4_frompiram2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+g*; sdd | -216.353561612; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag ticl3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1438.78539737; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag wco5b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -633.881076534; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag yh2o5b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -419.565208454; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag znch3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -266.752838209; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag zncl3-b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1608.00534370; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag znnh3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -282.906326662; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag ZrCl5b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2348.51483721; Eh | |||
 | 9-Nov-2018 | /vacuum/metal_frag zrome3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -392.389810684; Eh | |||
 | 18-Sep-2019 | VCM | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -30.63828978; eV | |||
 | 9-May-2017 | /VCM_chlorination/12 final | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -912.97248821; eV | |||
 | 9-May-2017 | /VCM_chlorination/12 initial | Higham, Michael | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -913.53232205; eV |