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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | /Coverage_Analysis H_Coverage_3x3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -151.33538753; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/1_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -174.08833928; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/1_H N | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -173.45220011; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/2_H C | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -176.95912056; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/2_H N_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -177.45090888; eV | ||||
14-Jun-2021 | /ORCA_calculations 94_fragment | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -318.70044322; Eh | ||||
14-Jun-2021 | /ORCA_calculations NH2CN | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -148.76902768; Eh | ||||
14-Jun-2021 | /ORCA_calculations HNCNH | Haack, Alexander | Orca; 4.2.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVPP | -148.77112223; Eh | ||||
25-Feb-2021 | /Coverage_Analysis/O 1_O | Brennan, Kevin | vasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complex | Geometry optimization | DFT | - | -58.20410939; eV | ||||
25-Feb-2021 | /Coverage_Analysis/O 4_O | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -73.47687187; eV |
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