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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 29-Jun-2025 | Bioresmethrin_CONF9_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1079.72954668; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF90_gas | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J | -1079.73185409; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF340_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75367092; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF380_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75396175; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF354_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75426339; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF376_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75362317; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF382_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75522468; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF351_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75428057; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF383_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75538491; Eh | ||||
| 29-Jun-2025 | Bioresmethrin_CONF349_octanol | Alcamí, Manuel | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVPP; def2/J; cpcm | -1079.75330487; Eh |
Results 383491-383500 of 397852 (Search time: 0.258 seconds).
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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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