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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_CONF298_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34992253; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF288_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.34998305; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF27_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35241741; Eh | |||
 | 19-Mar-2025 | pelargonic-acid_CONF297_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -504.35018641; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF109_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39471558; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF111_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39439695; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF112_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39496936; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF114_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39475524; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF130_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39404910; Eh | |||
 | 19-Mar-2025 | pyributicarb_CONF113_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -1357.39468189; Eh |
Results 383201-383210 of 397867 (Search time: 0.262 seconds).
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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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