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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jun-2020 | c4_Fe_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194128.485837; eV | ||||
26-Jun-2020 | c4_Fe_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194147.306619; eV | ||||
26-Jun-2020 | c4_Fe_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194582.171917; eV | ||||
26-Jun-2020 | c4_Ni_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194128.629241; eV | ||||
26-Jun-2020 | c4_Ni_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194146.891591; eV | ||||
26-Jun-2020 | c4_Ni_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194582.474696; eV | ||||
26-Jun-2020 | c4_Zn_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194129.121031; eV | ||||
26-Jun-2020 | c4_Zn_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194147.702101; eV | ||||
26-Jun-2020 | c4_Zn_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194581.595059; eV | ||||
26-Mar-2018 | C4a | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1111.10982284; eV | ||||
7-Mar-2024 | C4b | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1791.67122720; Eh | ||||
7-Mar-2024 | C4c | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1907.41313346; Eh | ||||
7-Mar-2024 | C4d | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -2023.16364451; Eh | ||||
1-Dec-2017 | C4H4-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -334.96272933; eV | ||||
26-Mar-2018 | C5 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -1111.80856128; eV | ||||
8-Mar-2018 | c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1928.77892662; Eh | ||||
30-Apr-2019 | c5 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2498.2640687; Eh | ||||
26-Jun-2020 | c5 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Single point | PBE | Ultrasoft | -193695.720482; eV | ||||
7-Mar-2024 | C5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1675.50909478; Eh | ||||
27-Feb-2018 | C5-I7 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2433.49288004; Eh |