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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Fenvalerate_CONF1_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1707.0450395; Eh | |||
 | 8-Sep-2025 | 52__4meborinane_dimethylaniline | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -744.2537603; Eh | |||
| 8-Sep-2025 | 35__4meborinane_metriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -659.5950849; Eh | |||
| 8-Sep-2025 | 56__bicyclo_dimethylaniline | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -703.7288198; Eh | |||
| 8-Sep-2025 | 112__bicyclo_dibenzofuran | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1008.78142304; Eh | |||
| 8-Sep-2025 | 101__bicyclo_naphtoxanthene | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1238.62481441; Eh | |||
| 8-Sep-2025 | 88__bicyclo_biphenylene | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -933.484956634; Eh | |||
| 8-Sep-2025 | 39__bicyclo_metriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -619.0720405; Eh | |||
 | 29-Jun-2025 | Fenvalerate_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) | -1707.0438276; Eh | |||
 | 29-Jun-2025 | Fenvalerate_CONF2_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1707.045047; Eh |
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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
- 3761 BF3 Solvation
- 3145 Homogeneous catalysis
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