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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | oxaziclomefone_CONF18_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.27366401; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF17_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.27366174; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF16_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.27348862; Eh | |||
 | 19-Mar-2025 | oxaziclomefone_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1899.27548357; Eh | |||
 | 29-Jun-2025 | Prallethrin_RS_CONF7_water | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -964.4450873; Eh | |||
 | 29-Jun-2025 | Resmethrin_RR_CONF11_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1080.0525108; Eh | |||
 | 29-Jun-2025 | Resmethrin_RR_CONF16_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1080.0533267; Eh | |||
 | 29-Jun-2025 | Resmethrin_RR_CONF30_gas | Alcamí, Manuel | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP; TD-FC | 6-311+G(D,P) 6-311+G(3DF,2P) | -1080.053326; Eh | |||
 | 29-Jun-2025 | Resmethrin_RR_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) | -1080.0533256; Eh | |||
 | 19-Mar-2025 | dymron_CONF14_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -844.68726026; Eh |
Results 381901-381910 of 402241 (Search time: 0.209 seconds).
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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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