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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Jun-2023 | /Vacuum_Phase/CH2NH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -180.56826345; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/TS_calculations/HCN_CH2N TS_opt | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -264.69738112; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/Water_Layer/H_down/Protonated Protonated | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 06 2022 13:23:30) complex | Geometry optimization | DFT | - | -197.90278306; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH4+NH3 CH4+NH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -289.42360963; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH CH2NH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -272.02772501; eV | |||
 | 10-Nov-2023 | /Implicit_Solvation_Phase/CH4 CH4 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Geometry optimization | DFT | - | -177.03379225; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2N layer | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -266.53564027; eV | |||
 | 19-Jun-2023 | /Vacuum_Phase/CH2NH CH2NH | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -180.56826127; eV | |||
 | 19-Jun-2023 | /Implicit_Solvation_Phase/CH3+NH3 freq | Brennan, Kevin | vasp; 6.2.0; 18Jan21 (build Sep 03 2021 22:41:43) complex | Frequencies | DFT | - | -192.55904094; eV | |||
 | 10-Nov-2023 | /Vacuum_Phase/CH3 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -171.58173481; eV |
Results 221-230 of 329 (Search time: 0.001 seconds).