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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jan-2020 | /opt_freq/Ni/CH3 top2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -204.03241660; eV | |||
 | 24-Jan-2020 | /opt_freq/Ni/CH top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -194.89317839; eV | |||
 | 10-Feb-2020 | CHO_on_Au_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -156.96879508; eV | |||
 | 15-Mar-2021 | /PBE0_benchmark 1 | Nikačević, Pavle | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1323.75772228; eV | |||
 | 21-Jun-2019 | /U_Nb/3_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/3_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/2_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/3_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/2_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-Ref-2-t-1801-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1385.84470561; eV |
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