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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Sep-2025 | 6__cl_nmeimidazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1210.28326975; Eh | |||
| 8-Sep-2025 | 19__cl_metriazole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP | -1226.2887605; Eh | |||
| 8-Sep-2025 | 63__cl_quinoline | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1346.64219304; Eh | |||
| 8-Sep-2025 | 4__cl_indole | Penas, Francesc; Zoubritzky, Lionel | Gaussian; 16; AS64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | GENECP | -1387.17470645; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF6_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.5874963; Eh | |||
 | 29-Jan-2026 | /CO2_hydrogenation_pathway/Small_species H2O | Rabbani, S M Gulam | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RM06L | DEF2TZVP | -76.4432683565; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF14_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6119575; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF24_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6125744; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF25_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6125753; Eh | |||
 | 29-Jun-2025 | Fluvalinate-tau_CONF100_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2099.6010218; 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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