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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Sep-2025 | 105__f_dibenzofuran | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -895.311462763; Eh | |||
| 8-Sep-2025 | 23__f_clmetriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -965.1992075; Eh | |||
| 8-Sep-2025 | 25__f_cnmetriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -597.8218399; Eh | |||
 | 29-Jun-2025 | Halfenprox_CONF351_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -3928.4371327; Eh | |||
 | 29-Jun-2025 | Halfenprox_CONF61_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -3928.4373853; Eh | |||
 | 25-Nov-2025 | B12Br11_2-Methylbutane_Alkyl_CA2 | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28813.0665506; Eh | |||
 | 25-Nov-2025 | B12Br11_Phenylacetylene_Aryl_CC | Kawa, Sebastian | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RB3LYP | DEF2TZVPP | -28923.7482086; Eh | |||
| 8-Sep-2025 | 70__f_benzopiperidine | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -707.000193110; Eh | |||
| 8-Sep-2025 | 87__f_biphenylene | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -820.014590598; Eh | |||
| 8-Sep-2025 | 18__ethy_metriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -459.2736309; 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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