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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Aug-2016 | t12-13 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3101.67703302; Eh | |||
 | 31-Aug-2016 | t3-9 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); SDD | -3002.75276848; Eh | |||
 | 31-Aug-2016 | t15 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3002.76577011; Eh | |||
 | 31-Aug-2016 | t13 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3101.70999738; Eh | |||
 | 31-Aug-2016 | t14 | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); SDD | -3002.76943090; Eh | |||
 | 24-Jan-2020 | /opt_freq/Ru/CH3 hcp1 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -314.18473112; eV | |||
 | 17-Jul-2019 | Fe_NO2_N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -771.358333; eV | |||
 | 6-May-2019 | CP-3Pd-i11 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1103.66386377; eV | |||
 | 8-May-2017 | Ru-33109 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -362.64215018; eV | |||
 | 26-Sep-2016 | /Gold AInt2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1793.95275464; Eh |
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