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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_trans_CONF70_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4090048; Eh | ||||
![]() | 4-Sep-2025 | TS_33A_34A_4 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3898.97195145; Eh | |||
![]() | 4-Sep-2025 | TS_36A_37A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2SVP | -4164.50133399; Eh | |||
![]() | 4-Sep-2025 | TS_36A_37A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -4164.50922751; Eh | |||
![]() | 4-Sep-2025 | TS_19A_20A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -4048.37310797; Eh | |||
![]() | 4-Sep-2025 | TS_33A_35A_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -4163.84154092; Eh | |||
![]() | 4-Sep-2025 | TS_33A_34A_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3898.99331120; Eh | |||
![]() | 4-Sep-2025 | TS_33A_34A_2_RIRC | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -3899.08357834; Eh | |||
![]() | 4-Sep-2025 | TS_33A_34A_2_FIRC | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Single point Structure | - | DEF2SVP | -3899.02501417; Eh | |||
![]() | 4-Sep-2025 | TS_23A_24A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RB3LYP | DEF2SVP | -4313.71130030; 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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