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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2019 | ArFCs | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-311G** GEN | -351.475934382; Eh | |||
| 30-Aug-2019 | ArFRadical | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-311G(D,P) | -331.585968529; Eh | |||
 | 24-Jan-2019 | Aryl_radical | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311++G** | -439.7274623; Eh | |||
 | 21-Oct-2016 | /As4Fe8W30 BS | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 21-Oct-2016 | /As4Fe8W30 HS_S=15 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 19-Aug-2021 | at_and_mol-Au_SA-OUTCAR | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -0.20478210; eV | |||
 | 19-Aug-2021 | at_and_mol-Ir_SA-OUTCAR | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1.62137181; eV | |||
 | 19-Aug-2021 | at_and_mol-Pd_SA-OUTCAR | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1.48532600; eV | |||
 | 19-Aug-2021 | at_and_mol-Pt_SA-OUTCAR | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -0.62393821; eV | |||
 | 19-Aug-2021 | at_and_mol-Rh_SA-OUTCAR | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1.21416425; eV | |||
 | 19-Aug-2021 | at_and_mol-Ru_SA-OUTCAR | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2.33711959; eV | |||
 | 1-Oct-2021 | atfms | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -853.340617254; Eh | |||
 | 1-Oct-2021 | atfms_9BBN_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1192.26077870; Eh | |||
 | 1-Oct-2021 | atfms_9BBN_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1192.26022305; Eh | |||
 | 1-Oct-2021 | atfmsCOO_Cs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1062.86937164; Eh | |||
| 6-Nov-2023 | /atop_CO 0O | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -496.54276853; eV | |||
| 6-Nov-2023 | /atop_CO 1O | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -503.33124330; eV | |||
| 6-Nov-2023 | /atop_CO 2O | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -510.02148539; eV | |||
| 6-Nov-2023 | /atop_CO 3O | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -516.20167224; eV | |||
| 6-Nov-2023 | /atop_CO 4O | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -522.11221094; eV |