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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2026 | /KOtBu_CH_abs_pathway/9-ant anthracene_Me-rad_opt | Murphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, Krystian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UM062X | 6-311++G(D,P) | -579.255817459; Eh | |||
 | 18-Feb-2026 | /phenyl_attack_iodobenzene phenyl_attack_iodobenzene_ts_sp | Murphy, John; Tuttle, Tell; Robertson, Craig; Nelson, David; Clark, Kenneth; Tyerman, Seb; Stewart, Alexander; Evans, Laura; Kennedy, Alan; Kolodziejczak, Krystian | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UM062X | GENECP | -760.8294113; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF357_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18835102; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF360_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18882689; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF364_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18517644; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF36_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18145196; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF355_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18839766; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF356_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18542527; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_gamma_CONF351_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18847882; Eh | |||
 | 16-Feb-2026 | /Int-2-19_complex/optimisation-frequencies_generation_from_Int-1 int2-19cplx_wB97XD_def2svp_SMD-DCM_ener_opt_freq | Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, Marco | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -2314.49372937; 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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