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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Fluvalinate-tau_CONF25_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.5865473; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF4_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.5874978; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF11_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4676242; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF10_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.465912; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF18_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4656063; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF7_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4680814; Eh | |||
 | 29-Jun-2025 | Flumethrin_CONF8_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2381.4673284; Eh | |||
 | 8-Sep-2025 | 98__cl_naphtoxanthene | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1845.84110133; Eh | |||
| 8-Sep-2025 | 46__cl_dimethylaniline | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -1310.9459092; Eh | |||
| 8-Sep-2025 | 77__cl_naphthalene | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1464.60167965; 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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