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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_CONF112_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33140961; Eh | |||
 | 18-Mar-2025 | pyridate_CONF116_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33057380; Eh | |||
 | 18-Mar-2025 | pyridate_CONF126_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33401961; Eh | |||
 | 18-Mar-2025 | pyridate_CONF1183_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33270995; Eh | |||
 | 18-Mar-2025 | pyridate_CONF128_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33220325; Eh | |||
 | 18-Mar-2025 | pyridate_CONF113_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33167709; Eh | |||
 | 18-Mar-2025 | pyridate_CONF12_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33197680; Eh | |||
 | 18-Mar-2025 | pyridate_CONF188_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33139289; Eh | |||
 | 18-Mar-2025 | pyridate_CONF179_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33322703; Eh | |||
 | 18-Mar-2025 | pyridate_CONF183_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1856.33397061; 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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