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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Mar-2025 | pyridate_CONF422_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33435515; Eh | |||
 | 18-Mar-2025 | pyridate_CONF427_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.32971762; Eh | |||
 | 18-Mar-2025 | pyridate_CONF403_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33052578; Eh | |||
 | 18-Mar-2025 | pyridate_CONF401_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33294180; Eh | |||
 | 18-Mar-2025 | pyridate_CONF43_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33058008; Eh | |||
 | 18-Mar-2025 | pyridate_CONF677_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33288510; Eh | |||
 | 18-Mar-2025 | pyridate_CONF671_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33064894; Eh | |||
 | 18-Mar-2025 | pyridate_CONF672_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33311841; Eh | |||
 | 18-Mar-2025 | pyridate_CONF703_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33328769; Eh | |||
 | 18-Mar-2025 | pyridate_CONF707_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33220980; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6643 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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