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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_CONF277_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4103041; Eh | |||
 | 29-Jun-2025 | Bifenthrin_cis_CONF315_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4057586; Eh | |||
 | 29-Jun-2025 | Bifenthrin_cis_CONF24_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4116213; Eh | |||
 | 29-Jun-2025 | Bifenthrin_cis_CONF12_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1800.4116215; Eh | |||
 | 4-Sep-2025 | SCAN_TS_5A_6A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4273.93571038; Eh | |||
| 4-Sep-2025 | SCAN_TS_29A_30A | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4239.06646376; Eh | |||
| 4-Sep-2025 | TS_34A_35A_2 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -4163.94447462; Eh | |||
| 4-Sep-2025 | TS_16A__17A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | UB3LYP | DEF2SVP | -3859.60307870; Eh | |||
| 4-Sep-2025 | 22A_3 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -4313.23011627; Eh | |||
| 4-Sep-2025 | 22A_1 | Ferreira da Costa, João Victor | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -4313.23872640; 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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