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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 26-Jun-2020 | c5-Ovac_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -193261.759551; eV | |||
 | 30-Apr-2019 | c5-p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2537.5899473; Eh | |||
 | 27-Feb-2018 | C5-TS3 | Ni, Shaofei | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311++g** | -2433.48837325; Eh | |||
 | 30-Apr-2019 | c5_Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G** | -2858.6329168; Eh | |||
 | 26-Jun-2020 | c5_Fe_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194129.006029; eV | |||
 | 26-Jun-2020 | c5_Fe_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194147.001359; eV | |||
 | 26-Jun-2020 | c5_Fe_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194582.347824; eV | |||
 | 26-Jun-2020 | c5_Ni_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194129.738646; eV | |||
 | 26-Jun-2020 | c5_Ni_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194146.917559; eV | |||
 | 26-Jun-2020 | c5_Ni_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194582.389241; eV | |||
 | 26-Jun-2020 | c5_O_H1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -193713.100297; eV | |||
 | 26-Jun-2020 | c5_O_H2_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -193730.504782; eV |