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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_CONF108_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40532190; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF12_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40583055; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF10_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -965.40363174; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF147_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42992300; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF135_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42827789; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF130_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42529459; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF143_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42942119; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF145_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42828480; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF15_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42817481; Eh | |||
 | 29-Jun-2025 | Bioallethrin_CONF146_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42923032; Eh |
Results 382651-382660 of 397899 (Search time: 0.224 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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