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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pendimethalin_CONF20_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89745602; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF19_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89670236; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF7_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89783233; Eh | |||
 | 19-Mar-2025 | pendimethalin_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -971.89646965; Eh | |||
 | 19-Mar-2025 | thiazopyr_CONF21_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52073480; Eh | |||
 | 19-Mar-2025 | thiazopyr_CONF14_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52046769; Eh | |||
 | 19-Mar-2025 | thiazopyr_CONF18_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52109266; Eh | |||
 | 19-Mar-2025 | thiazopyr_CONF19_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52147899; Eh | |||
 | 19-Mar-2025 | thiazopyr_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.52215588; Eh | |||
 | 19-Mar-2025 | thiazopyr_CONF31_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1777.49781229; 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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