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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Methoxychlor_CONF1_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2150.1340321; Eh | |||
 | 29-Jun-2025 | Methoxychlor_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) | -2150.1339491; Eh | |||
 | 29-Jun-2025 | Permethrin_cis_CONF15_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1958.7739272; Eh | |||
 | 29-Jun-2025 | Permethrin_cis_CONF18_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1958.7739276; Eh | |||
 | 29-Jun-2025 | Permethrin_cis_CONF10_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1958.7740035; Eh | |||
 | 29-Jun-2025 | Permethrin_cis_CONF21_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1958.7739272; Eh | |||
 | 29-Jun-2025 | Permethrin_cis_CONF22_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1958.7739268; Eh | |||
 | 29-Jun-2025 | Methoxychlor_CONF17_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2150.1516009; Eh | |||
 | 29-Jun-2025 | Methoxychlor_CONF12_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -2150.1416888; Eh | |||
 | 29-Jun-2025 | Methoxychlor_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) | -2150.1416255; 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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