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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 21-Jul-2017 | Int7c | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.07421427; Eh | |||
![]() | 8-Jan-2020 | /Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Fe FM_HSE | Zhou, Yecheng | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 03 2017 21:06:31) complex | Single point | DFT | - | -23.17402398; 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_001 | Capdevila, Marçal | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1291.91867127; eV | |||
![]() | 21-Jul-2017 | Int8d_and_Int9d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.09242381; Eh | |||
![]() | 21-Jul-2017 | TS(5-6)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02090502; Eh | |||
![]() | 21-Jul-2017 | TS(2-3)d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31G*; LANL2DZ; SDD | -1266.00748139; Eh | |||
![]() | 21-Jul-2017 | Int4d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.03830079; Eh | |||
![]() | 21-Jul-2017 | Int6d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.02366165; Eh | |||
![]() | 21-Jul-2017 | Int5d | de Orbe, M. Elena | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31G*; LANL2DZ; SDD | -1266.04066516; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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