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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 28-Feb-2026 | Si_10_P_1_10_F_P_1_10_F_sp_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point | DFT | def2-QZVPP; def2-QZVPP/C; def2/J | -819.51549163; Eh | ||||
| 28-Feb-2026 | Si_10_P_1_10_O_P_1_10_O_sp_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point | DFT | def2-QZVPP; def2-QZVPP/C; def2/J | -695.06722264; Eh | ||||
| 28-Feb-2026 | Si_10_P_1_10_F_P_1_10_F_hess_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -819.46424940; Eh | ||||
| 28-Feb-2026 | Si_10_P_1_10_F_1_P_1_10_F_1_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -719.40572480; Eh | ||||
| 28-Feb-2026 | Si_10_P_1_10_O_P_1_10_O_hess_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -695.07385936; Eh | ||||
| 28-Feb-2026 | Si_10_P_1_10_F_P_1_10_F_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -819.46410775; Eh | ||||
| 28-Feb-2026 | Si_10_P_1_10_O_P_1_10_O_opt_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | - | -695.07384229; Eh | ||||
| 28-Feb-2026 | Si_10_R_1_10_R_1_10_hess_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | - | -619.09185710; Eh | ||||
| 28-Feb-2026 | Si_14_P_1_14_F_P_1_14_F_sp_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point | DFT | def2-QZVPP; def2-QZVPP/C; def2/J | -678.82754219; Eh | ||||
| 28-Feb-2026 | Si_14_P_1_14_F_1_P_1_14_F_1_sp_orca | Mulks, Florian; Barrera, Yoshio | Orca; 5.0.4; RELEASE | Single point | DFT | def2-QZVPP; def2-QZVPP/C; def2/J | -578.79233191; Eh |
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Subject
- 12577 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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