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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Feb-2024 | BH2_opt_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.58907063; Eh | |||
 | 21-Feb-2024 | F_perp_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41618169; Eh | |||
 | 21-Feb-2024 | F_perp_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41408586; Eh | |||
 | 20-Feb-2024 | NH_cleavage | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 13 2022 15:04:24) complex | Single point | DFT | - | -351.74903221; eV | |||
| 20-Feb-2024 | 2n_6h | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Feb 19 2023 10:37:11) gamma-only | Single point | DFT | - | -813.08262967; eV | |||
 | 21-Feb-2024 | F_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1515.42362525; Eh | |||
 | 21-Feb-2024 | NMMP_rigid_scan | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -326.35531444; Eh | |||
 | 21-Feb-2024 | CN_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1508.38508387; Eh | |||
 | 21-Feb-2024 | Cl_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1875.71195414; Eh | |||
 | 21-Feb-2024 | CH3_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1455.46550587; Eh |
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