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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Sep-2016 | O-t_13L_001 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1291.91867127; eV | |||
 | 14-Sep-2016 | O-t_13L_105 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1287.49615937; eV | |||
 | 14-Sep-2016 | O-t_13L_136 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1286.60596086; eV | |||
 | 14-Sep-2016 | O-t_13L_198 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1280.26383946; eV | |||
 | 13-Jul-2018 | O2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -150.299476879; Eh | |||
 | 30-Aug-2018 | O2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d) | -150.327271826; Eh | |||
 | 9-May-2016 | O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UPBEPBE | - | -150.189324272; Eh | |||
 | 15-Oct-2018 | O2-t-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -150.314154363; Eh | |||
 | 15-Oct-2018 | O2-t-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -150.268525957; Eh | |||
 | 9-May-2016 | O2_VASP | Jover Modrego, Jesús | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:49:02) gamma-only | Geometry optimization | - | - | -9.85271359; eV | |||
 | 18-Feb-2021 | /o_Nitrotoluene Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.537140468; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577294570; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.135940154; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.262865122; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.503948910; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.404221786; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.678181370; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.515941371; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.360157288; Eh | |||
| 18-Feb-2021 | /o_Nitrotoluene TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.494397986; Eh |