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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 18-Feb-2026 | 31_FREQ_B97_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1503.28737535421305; Eh | ||||
| 18-Feb-2026 | 30_FREQ_PBE_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1576.18189506056046; Eh | ||||
| 18-Feb-2026 | 43_FREQ_CAM-B3LYP_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1652.52690861059864; Eh | ||||
| 18-Feb-2026 | 44_FREQ_O3LYP_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1725.96348109533369; Eh | ||||
| 18-Feb-2026 | 33_FREQ_TPSSH-D4_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1577.74177320108174; Eh | ||||
| 18-Feb-2026 | 24_FREQ_O3LYP_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1634.52906588009432; Eh | ||||
| 18-Feb-2026 | 33_FREQ_M062X_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1577.31348425118767; Eh | ||||
| 18-Feb-2026 | 43_FREQ_M06L_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1652.78223876150719; Eh | ||||
| 18-Feb-2026 | 30_FREQ_M06L_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1577.34593585175548; Eh | ||||
| 18-Feb-2026 | 43_FREQ_revPBE_DEF2-TZVP_DMSO | Ahmed, Yusef | Orca; 6.1.0; RELEASE | Single point Minimum | DFT | DEF2-TZVP; CPCM(DMSO); def2/j | -1652.52034542047249; 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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