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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Sep-2025 | 108__cl_dibenzofuran | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1615.99752405; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF10_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.479228; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF11_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4811881; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF3_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4808612; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF10_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4502565; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF11_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4527451; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF7_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.452041; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF1_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4530129; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF2_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4530148; Eh | |||
| 8-Sep-2025 | 69__cl_benzopiperidine | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1427.68613540; 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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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