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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Cyhalothrin_CONF353_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1928.16194277; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF37_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1928.16206285; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF38_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1928.16236343; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF149_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18987116; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF141_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18989855; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF142_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18418783; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF143_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.19022394; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF145_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18953686; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF147_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18987933; Eh | |||
 | 29-Jun-2025 | Cyhalothrin_CONF139_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1928.18976599; 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
- 3145 Homogeneous catalysis
- 3047 boron
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