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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jun-2025 | Bifenthrin_cis_CONF9_octanol | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4316988; Eh | |||
 | 29-Jun-2025 | Bifenthrin_cis_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) | -1800.4185132; Eh | |||
 | 29-Jun-2025 | Bifenthrin_trans_CONF82_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4090053; Eh | |||
 | 4-Sep-2025 | 31A_B1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3974.86285581; Eh | |||
| 4-Sep-2025 | 36A_B1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3899.69424296; Eh | |||
| 4-Sep-2025 | 31A_5 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3974.84393687; Eh | |||
| 4-Sep-2025 | 31A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3974.85777963; Eh | |||
| 4-Sep-2025 | 31A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3974.85730041; Eh | |||
| 4-Sep-2025 | 36A_5 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3899.67333451; Eh | |||
| 4-Sep-2025 | 36A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3899.68781026; 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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