Browsing by Title
Showing results 9654 to 9673 of 93567
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 26-Jun-2020 | c5_O_OH1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -194147.468400; eV | |||
 | 26-Jun-2020 | c5_Zn_O1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194129.154027; eV | |||
 | 26-Jun-2020 | c5_Zn_OH1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194147.700140; eV | |||
 | 26-Jun-2020 | c5_Zn_OOH1_in2 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -194581.585151; eV | |||
 | 26-Feb-2024 | c5h5n_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -248.359010269; Eh | |||
 | 26-Feb-2024 | c5h5n_6311+Gd | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-311+G(D) | -248.355343571; Eh | |||
 | 26-Mar-2018 | C6 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Frequencies | PBE | - | -1046.24641148; eV | |||
 | 8-Mar-2018 | c6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1468.42811772; Eh | |||
 | 30-Apr-2019 | c6-Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-311+G** | -2398.3741797; Eh | |||
 | 28-Aug-2024 | c60 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2286.28762816; Eh | |||
 | 14-Aug-2024 | C60 | Cui, Chengxing | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | 6-31G(D,P) | -2285.45607860; Eh | |||
 | 28-Aug-2024 | c60_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2286.28662047; Eh | |||
 | 28-Aug-2024 | c60_radicalanion | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -2286.40794086; Eh | |||
 | 28-Aug-2024 | c60_radicalanion_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -2286.39759231; Eh | |||
 | 28-Aug-2024 | c60cn_freeanion | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) | -2379.25106701; Eh | |||
 | 28-Aug-2024 | c60cn_freeanion_NBO | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | -2378.8990513; Eh |