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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/Coverage_Path/6_H C_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -169.61673412; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/7_H C_Cov_Regen_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -174.74873861; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/NEB/TS1 TS1_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -168.94021885; eV | |||
 | 25-Feb-2021 | /Mechanisms/Coverage_Path/NEB/HCN freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -170.05392513; 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/NaCN_Ads NaCN_Ads_Freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -169.10701019; 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 CH2N_regen_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -176.95907979; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH_freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -178.23050427; 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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