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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2025 | pelargonic-acid_CONF81_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34254334; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF93_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34367624; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF87_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34358810; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF99_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34382384; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF8_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34447601; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF9_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34459192; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF59_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35820882; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF503_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35673372; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF52_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35912334; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF64_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35825030; 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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