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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Feb-2024 | freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 16 2019 13:19:51) gamma-only | Frequencies | DFT | - | -792.48793952; 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 | /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 | /Vacuum_Phase/CHNH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -175.74928143; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH2 CH2NH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -275.31302813; 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 | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH2 freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -275.31299448; eV | |||
 | 19-Jun-2023 | /Explicit_Solvation_Phase/CH2NH freq | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Frequencies | DFT | - | -272.02769860; 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 |
Results 321-329 of 329 (Search time: 0.001 seconds).