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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_CONF33_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35292632; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF35_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35297516; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF317_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34958735; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF3_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35417825; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF9_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.15994357; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF1_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.15938361; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF6_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.15949128; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF5_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.15994764; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF19_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.14736394; Eh | |||
 | 19-Mar-2025 | bromobutide_CONF2_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -3289.15878232; 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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