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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Bioallethrin_CONF204_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40710500; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF21_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40644759; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF20_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40578648; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF199_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42884866; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF204_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.43064613; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF206_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42664530; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF207_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42650452; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF197_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42981838; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF201_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.43058359; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF203_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.43014231; Eh |
Results 387051-387060 of 397867 (Search time: 0.239 seconds).
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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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