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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | flamprop-m_CONF1_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1458.13272646; Eh | |||
 | 19-Mar-2025 | fosamine_CONF58_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35126005; Eh | |||
 | 19-Mar-2025 | fosamine_CONF21_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35199975; Eh | |||
 | 19-Mar-2025 | fosamine_CONF33_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35291475; Eh | |||
 | 19-Mar-2025 | fosamine_CONF22_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35105485; Eh | |||
 | 19-Mar-2025 | fosamine_CONF39_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35121469; Eh | |||
 | 19-Mar-2025 | fosamine_CONF35_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35151586; Eh | |||
 | 19-Mar-2025 | fosamine_CONF28_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35062135; Eh | |||
 | 19-Mar-2025 | fosamine_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35094634; Eh | |||
 | 19-Mar-2025 | fosamine_CONF5_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -816.35192298; 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
- 3145 Homogeneous catalysis
- 3047 boron
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