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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Feb-2024 | F_relaxed_scan | Novotny, Jan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1515.41990541; Eh | |||
 | 21-Feb-2024 | DMSO_Cl4_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -2775.80579162; Eh | |||
 | 21-Feb-2024 | F_coplanar_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41996878; Eh | |||
 | 21-Feb-2024 | F_coplanar_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.42203637; Eh | |||
 | 21-Feb-2024 | BH2_opt_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.59141165; Eh | |||
 | 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 | |||
 | 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 |
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