Browsing by Author Morales, Jordi
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 28-Mar-2019 | Au_bulk | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -15.48154533; eV | |||
![]() | 28-Mar-2019 | /Au_facets (100) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -221.73654385; eV | |||
![]() | 28-Mar-2019 | /Au_facets (110) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -257.10802636; eV | |||
![]() | 28-Mar-2019 | /Au_facets (111) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -226.96814030; eV | |||
![]() | 28-Mar-2019 | /Au_facets (32-1) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -222.08543396; eV | |||
![]() | 28-Mar-2019 | /Au_facets (321) | Morales, Jordi | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | DFT | - | -222.08596613; eV | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂ | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** GEN | -1.17399895397; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂-freq | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** GEN | -1.17399895401; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂O | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.3922098093; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂O-freq | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.3922098093; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂O-solv | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G** 6-31+G* GEN | -76.4061354; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-MOF | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265667; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-MOF-freq | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265666; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-O | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3079.46593090; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-O-freq | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3079.46593085; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OH | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3080.12809969; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OH-freq | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3080.12809963; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OOH | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3155.22457734; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OOH-freq | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3155.22457735; Eh | |||
![]() | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂ | Morales, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** GEN | -1.17853936889; Eh |