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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_S_CONF123_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42825789; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF132_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42827208; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF140_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42919303; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF147_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.43066420; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF135_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42835143; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF156_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42807102; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF125_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42831528; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF137_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42995414; Eh | |||
 | 29-Jun-2025 | Bioallethrin_S_CONF15_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -965.42984162; Eh | |||
 | 6-Feb-2026 | /SPS_EXT_PAH2 SPS_4Li+_4e-_2Li2S_opt | Escayola Gordils, Sílvia | - | Single point Minimum | U-DFT | def2-mSVP | -1668.305882972; Eh |
Results 382681-382690 of 397899 (Search time: 0.238 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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