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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18-Feb-2026 | 21_FREQ_BP86_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1199.14431484240481; Eh | ||||
| 18-Feb-2026 | 43_FREQ_M062X_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1652.52844757564003; Eh | ||||
| 18-Feb-2026 | 33_FREQ_B97-D4_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1577.09104504718039; Eh | ||||
| 18-Feb-2026 | 24_FREQ_M06L_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1636.53162108375022; Eh | ||||
| 18-Feb-2026 | 31_FREQ_r2SCAN_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1503.20350915415156; Eh | ||||
| 18-Feb-2026 | 31_FREQ_M062X_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1503.30344198792591; Eh | ||||
| 18-Feb-2026 | 22_FREQ_M06L_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1521.97259395053879; Eh | ||||
| 18-Feb-2026 | 44_FREQ_TPSS_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1728.37100345680392; Eh | ||||
| 18-Feb-2026 | 33_FREQ_M06_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1577.10036810133874; Eh | ||||
| 18-Feb-2026 | 31_FREQ_TPSS_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1503.80418486523354; Eh |
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- 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
- 3145 Homogeneous catalysis
- 3047 boron
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