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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Feb-2021 | /Mechanisms/Electrolyte_Path/5_H C_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -190.98437352; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/6_H N_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -194.46354797; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/7_H C_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -199.66615583; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/1_H N_Cov_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -170.71996485; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/5_H C_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -165.28276145; eV | ||||
25-Feb-2021 | /Mechanisms/Electrolyte_Path/3_H C_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.26777500; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/4_H N_Elec_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -182.45433612; eV | ||||
25-Feb-2021 | /Mechanisms/Coverage_Path/NEB/TS2 TS2_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -167.91435362; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CH2N_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -172.91829290; eV | ||||
25-Feb-2021 | /Mechanisms/Chemical_Path/2_H CHNH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -173.67893304; eV |
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