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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_CONF62_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6121218; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF4_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6134484; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF13_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6013758; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF14_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6010501; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF62_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.5837514; Eh | |||
 | 8-Sep-2025 | 55__cyclo_dimethylaniline | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -587.0065498; Eh | |||
| 8-Sep-2025 | 111__cyclo_dibenzofuran | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -892.059123791; Eh | |||
| 8-Sep-2025 | 85__cyclo_biphenylene | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -816.763415866; Eh | |||
| 8-Sep-2025 | 57__cyclo5_dimethylaniline | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -547.6878514; Eh | |||
| 8-Sep-2025 | 36__cooh_metriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -684.1245014; 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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